CAS 24237-54-5|tinoridine|Tinoridine|2-Amino-6-benzyl-3-(ethoxycarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine|Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate|ethyl 2-...

General Information

Structure

Molecular Formula

C₁₇H₂₀N₂O₂S

Molecular Mass

316.4179

Exact Mass

316.12454889

Charge

InChI

InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3

InChIKey

PFENFDGYVLAFBR-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1

Isomeric Smiles

c1(c(sc2c1CCN(C2)Cc1ccccc1)N)C(=O)OCC

Calculated Properties

JChem

Acid pKa

17.64624

H Acceptors

H Donor

LogD (pH = 5.5)

1.5897045

LogD (pH = 7.4)

3.3359303

Log P

3.9392405

Molar Refractivity

90.047

Polarizability

34.064075

Polar Surface Area

55.56

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

tinoridine ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

Synonyms

Tinoridine2-Amino-6-benzyl-3-(ethoxycarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridineEthyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylateethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylateTienoridineCinberaminNonflaminTinoridineRolitrinCosminDimatenEthyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno-[2,3-c]pyridine-3-carboxylate

IUPAC name

ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

Irritant

TSCA Listed

false

Pharmacology Properties

Prostaglandin antagonist

Physical Property

4.279

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

From Data Sources

• Shimada, O. et al., Agents Actions, 1986, 19, 208, (pharmacol)

• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 36

• Nakanishi, M. et al., Arzneim.-Forsch., 1970, 20, 998, (pharmacol, tox)

• Ger. Pat., 1969, Yoshitomi Pharm, 1 812 404; CA, 71, 124402t, (synth, pharmacol)

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, TGE165

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

tinoridine ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

Synonyms

IUPAC name

ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

References

PubChem Literature

From Data Sources

• Shimada, O. et al., Agents Actions, 1986, 19, 208, (pharmacol)

• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 36

• Nakanishi, M. et al., Arzneim.-Forsch., 1970, 20, 998, (pharmacol, tox)

• Ger. Pat., 1969, Yoshitomi Pharm, 1 812 404; CA, 71, 124402t, (synth, pharmacol)

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, TGE165

Bioactivity

PubChem BioAssay

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

Irritant

TSCA Listed

false

Pharmacology Properties

Prostaglandin antagonist

Physical Property

4.279

Molecule

ID:60831