2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid

C15H11N3O3S — CID 70493420

IUPAC2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1ncc2c(=O)c(C(=O)O)cn(-c3ccccc3)c2n1
InChIInChI=1S/C15H11N3O3S/c1-22-15-16-7-10-12(19)11(14(20)21)8-18(13(10)17-15)9-5-3-2-4-6-9/h2-8H,1H3,(H,20,21)
InChIKeyQXZYSBKFGGRESZ-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.20
Rot. Bonds3

About 2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid

2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 70493420) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID70493420
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1ncc2c(=O)c(C(=O)O)cn(-c3ccccc3)c2n1
InChIInChI=1S/C15H11N3O3S/c1-22-15-16-7-10-12(19)11(14(20)21)8-18(13(10)17-15)9-5-3-2-4-6-9/h2-8H,1H3,(H,20,21)
InChIKeyQXZYSBKFGGRESZ-UHFFFAOYSA-N
XLogP2.20
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 70493420) is 2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid is CSc1ncc2c(=O)c(C(=O)O)cn(-c3ccccc3)c2n1.
What is the InChIKey of 2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is QXZYSBKFGGRESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-22-15-16-7-10-12(19)11(14(20)21)8-18(13(10)17-15)9-5-3-2-4-6-9/h2-8H,1H3,(H,20,21).
What are the key properties of 2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 70493420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).