4-amino-5-ethyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one|3-amino-2-ethyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-one|4-amino-5-ethyl-8-thia-4,6-diazatri...

General Information

Structure

Molecular Formula

C₁₂H₁₅N₃OS

Molecular Mass

249.332

Exact Mass

249.09358312

Charge

InChI

InChI=1S/C12H15N3OS/c1-2-9-14-11-10(12(16)15(9)13)7-5-3-4-6-8(7)17-11/h2-6,13H2,1H3

InChIKey

JTUOIPZAMZSVTD-UHFFFAOYSA-N

Canonic Smiles

CCc1nc2sc3c(c2c(=O)n1N)CCCC3

Isomeric Smiles

n1(c(=O)c2c(nc1CC)sc1c2CCCC1)N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.7072856

LogD (pH = 7.4)

2.7086153

Log P

2.7086322

Molar Refractivity

70.1869

Polarizability

25.2764

Polar Surface Area

58.69

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

3-amino-2-ethyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

4-amino-5-ethyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

IUPAC Traditional name

4-amino-5-ethyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

Names and Identifiers

Registration numbers

MDL Number

MFCD00705062

PubChem CID

723148

PubChem SID

162072313

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• PubChem CID

• PubChem SID

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:85197