2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one

C18H16N6O3S2 — CID 164925902

IUPAC2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2ccc(=O)n(CCS(=O)(=O)n3cnc(-c4ccccc4)n3)c2n1
InChIInChI=1S/C18H16N6O3S2/c1-28-18-19-11-14-7-8-15(25)23(17(14)21-18)9-10-29(26,27)24-12-20-16(22-24)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3
InChIKeyDBXCTJPRDKVLHW-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.65
Rot. Bonds6

About 2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one

2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925902) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164925902
Molecular FormulaC18H16N6O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC Name2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2ccc(=O)n(CCS(=O)(=O)n3cnc(-c4ccccc4)n3)c2n1
InChIInChI=1S/C18H16N6O3S2/c1-28-18-19-11-14-7-8-15(25)23(17(14)21-18)9-10-29(26,27)24-12-20-16(22-24)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3
InChIKeyDBXCTJPRDKVLHW-UHFFFAOYSA-N
XLogP1.65
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925902) is 2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one is CSc1ncc2ccc(=O)n(CCS(=O)(=O)n3cnc(-c4ccccc4)n3)c2n1.
What is the InChIKey of 2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DBXCTJPRDKVLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-28-18-19-11-14-7-8-15(25)23(17(14)21-18)9-10-29(26,27)24-12-20-16(22-24)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one?
2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 428.50 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-8-[2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).