2-{[(2-aminoethyl)sulfanyl]methyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one|2-{[(2-aminoethyl)sulfanyl]methyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one|2-(((2-aminoethyl)thio)methyl)-5,6-...

General Information

Structure

Molecular Formula

C₁₁H₁₅N₃OS₂

Molecular Mass

269.3863

Exact Mass

269.06565412

Charge

InChI

InChI=1S/C11H15N3OS2/c1-6-7(2)17-11-9(6)10(15)13-8(14-11)5-16-4-3-12/h3-5,12H2,1-2H3,(H,13,14,15)

InChIKey

RWALRFCXIWMKMO-UHFFFAOYSA-N

Canonic Smiles

NCCSCc1[nH]c(=O)c2c(n1)sc(c2C)C

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

9.198546

H Acceptors

H Donor

LogD (pH = 5.5)

-1.5613134

LogD (pH = 7.4)

-0.70499647

Log P

0.7837024

Molar Refractivity

74.3863

Polarizability

27.325626

Polar Surface Area

67.48

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-{[(2-aminoethyl)sulfanyl]methyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

Synonyms

2-(((2-aminoethyl)thio)methyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

2-{[(2-aminoethyl)sulfanyl]methyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

Names and Identifiers

Registration numbers

PubChem CID

43156210

PubChem SID

162218864

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

Molecule

ID:124511