2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid

C12H8N4O5S2 — CID 18969095

IUPAC2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCS(=O)(=O)c1ncc2c(=O)c(C(=O)O)cn(-c3nccs3)c2n1
InChIInChI=1S/C12H8N4O5S2/c1-23(20,21)11-14-4-6-8(17)7(10(18)19)5-16(9(6)15-11)12-13-2-3-22-12/h2-5H,1H3,(H,18,19)
InChIKeyCCDCCLYILFQNEK-UHFFFAOYSA-N
MW352.35 g/mol
LogP0.34
Rot. Bonds3

About 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid

2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 18969095) has the molecular formula C12H8N4O5S2 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID18969095
Molecular FormulaC12H8N4O5S2
Molecular Weight352.35 g/mol
Exact Mass351.99
IUPAC Name2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCS(=O)(=O)c1ncc2c(=O)c(C(=O)O)cn(-c3nccs3)c2n1
InChIInChI=1S/C12H8N4O5S2/c1-23(20,21)11-14-4-6-8(17)7(10(18)19)5-16(9(6)15-11)12-13-2-3-22-12/h2-5H,1H3,(H,18,19)
InChIKeyCCDCCLYILFQNEK-UHFFFAOYSA-N
XLogP0.34
TPSA132.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 18969095) is 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid is CS(=O)(=O)c1ncc2c(=O)c(C(=O)O)cn(-c3nccs3)c2n1.
What is the InChIKey of 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is CCDCCLYILFQNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O5S2/c1-23(20,21)11-14-4-6-8(17)7(10(18)19)5-16(9(6)15-11)12-13-2-3-22-12/h2-5H,1H3,(H,18,19).
What are the key properties of 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 18969095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).