2-{[(2-aminoethyl)sulfanyl]methyl}-6-(propan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one|2-(((2-aminoethyl)thio)methyl)-6-isopropylthieno[2,3-d]pyrimidin-4(3H)-one|2-{[(2-aminoethyl)sulfanyl]methyl}-6-...

General Information

Structure

Molecular Formula

C₁₂H₁₇N₃OS₂

Molecular Mass

283.41288

Exact Mass

283.08130418

Charge

InChI

InChI=1S/C12H17N3OS2/c1-7(2)9-5-8-11(16)14-10(6-17-4-3-13)15-12(8)18-9/h5,7H,3-4,6,13H2,1-2H3,(H,14,15,16)

InChIKey

INSSFFDPTIRGPP-UHFFFAOYSA-N

Canonic Smiles

NCCSCc1nc2sc(cc2c(=O)[nH]1)C(C)C

Isomeric Smiles

c12c(c(=O)[nH]c(n1)CSCCN)cc(s2)C(C)C

Calculated Properties

JChem

Acid pKa

9.220208

H Acceptors

H Donor

LogD (pH = 5.5)

-1.3439987

LogD (pH = 7.4)

-0.4925895

Log P

1.0138798

Molar Refractivity

78.3407

Polarizability

29.241203

Polar Surface Area

67.48

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

2-{[(2-aminoethyl)sulfanyl]methyl}-6-(propan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

Synonyms

2-(((2-aminoethyl)thio)methyl)-6-isopropylthieno[2,3-d]pyrimidin-4(3H)-one

IUPAC Traditional name

2-{[(2-aminoethyl)sulfanyl]methyl}-6-isopropyl-3H-thieno[2,3-d]pyrimidin-4-one

Names and Identifiers

Registration numbers

PubChem CID

39000003

PubChem SID

162217587

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

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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

Molecule

ID:123234