4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

C14H9N3O3S — CID 50877113

IUPAC4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c2c(=O)[nH]c(=S)[nH]c2n1
InChIInChI=1S/C14H9N3O3S/c18-12-10-8(7-4-2-1-3-5-7)6-9(13(19)20)15-11(10)16-14(21)17-12/h1-6H,(H,19,20)(H2,15,16,17,18,21)
InChIKeyWLYPVDRAAIOTMC-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.35
Rot. Bonds2

About 4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 50877113) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID50877113
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c2c(=O)[nH]c(=S)[nH]c2n1
InChIInChI=1S/C14H9N3O3S/c18-12-10-8(7-4-2-1-3-5-7)6-9(13(19)20)15-11(10)16-14(21)17-12/h1-6H,(H,19,20)(H2,15,16,17,18,21)
InChIKeyWLYPVDRAAIOTMC-UHFFFAOYSA-N
XLogP2.35
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid (CID 50877113) is 4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid is O=C(O)c1cc(-c2ccccc2)c2c(=O)[nH]c(=S)[nH]c2n1.
What is the InChIKey of 4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is WLYPVDRAAIOTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c18-12-10-8(7-4-2-1-3-5-7)6-9(13(19)20)15-11(10)16-14(21)17-12/h1-6H,(H,19,20)(H2,15,16,17,18,21).
What are the key properties of 4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid?
4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 50877113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).