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

C11H12N2O3S — CID 646263

IUPAC3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid
SMILESCc1sc2ncn(CCC(=O)O)c(=O)c2c1C
InChIInChI=1S/C11H12N2O3S/c1-6-7(2)17-10-9(6)11(16)13(5-12-10)4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyKQLWZQHFEVJYSV-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.55
Rot. Bonds3

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

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid (PubChem CID 646263) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid
PubChem CID646263
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid
SMILESCc1sc2ncn(CCC(=O)O)c(=O)c2c1C
InChIInChI=1S/C11H12N2O3S/c1-6-7(2)17-10-9(6)11(16)13(5-12-10)4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyKQLWZQHFEVJYSV-UHFFFAOYSA-N
XLogP1.55
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid?
The IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid (CID 646263) is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid?
The canonical SMILES for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid is Cc1sc2ncn(CCC(=O)O)c(=O)c2c1C.
What is the InChIKey of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid?
The InChIKey is KQLWZQHFEVJYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-6-7(2)17-10-9(6)11(16)13(5-12-10)4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid?
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid is sourced from PubChem (CID 646263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).