3-{2,5,6-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoic acid|3-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid|3-{2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl}p...

General Information

Structure

Molecular Formula

C₁₂H₁₄N₂O₃S

Molecular Mass

266.31616

Exact Mass

266.07251332

Charge

InChI

InChI=1S/C12H14N2O3S/c1-6-7(2)18-11-10(6)12(17)14(8(3)13-11)5-4-9(15)16/h4-5H2,1-3H3,(H,15,16)

InChIKey

RRXCZEADZRBEJC-UHFFFAOYSA-N

Canonic Smiles

Cc1nc2sc(c(c2c(=O)n1CCC(=O)O)C)C

Isomeric Smiles

c12c(nc(n(c1=O)CCC(=O)O)C)sc(c2C)C

Calculated Properties

JChem

Acid pKa

4.3384366

H Acceptors

H Donor

LogD (pH = 5.5)

0.60622936

LogD (pH = 7.4)

-1.133889

Log P

1.6086882

Molar Refractivity

69.4338

Polarizability

25.180796

Polar Surface Area

69.97

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

3-{2,5,6-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoic acid

Synonyms

3-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid

IUPAC Traditional name

3-{2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl}propanoic acid

Names and Identifiers

Registration numbers

PubChem SID

162217519

PubChem CID

20983961

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:123166