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

C19H18N6O3S2 — CID 164925551

IUPAC2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2ccc(=O)n(CCCS(=O)(=O)n3cnc(-c4ccccc4)n3)c2n1
InChIInChI=1S/C19H18N6O3S2/c1-29-19-20-12-15-8-9-16(26)24(18(15)22-19)10-5-11-30(27,28)25-13-21-17(23-25)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyHVHOHBIKLHVTSY-UHFFFAOYSA-N
MW442.53 g/mol
LogP2.04
Rot. Bonds7

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

2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925551) has the molecular formula C19H18N6O3S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164925551
Molecular FormulaC19H18N6O3S2
Molecular Weight442.53 g/mol
Exact Mass442.09
IUPAC Name2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2ccc(=O)n(CCCS(=O)(=O)n3cnc(-c4ccccc4)n3)c2n1
InChIInChI=1S/C19H18N6O3S2/c1-29-19-20-12-15-8-9-16(26)24(18(15)22-19)10-5-11-30(27,28)25-13-21-17(23-25)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyHVHOHBIKLHVTSY-UHFFFAOYSA-N
XLogP2.04
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925551) is 2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one is CSc1ncc2ccc(=O)n(CCCS(=O)(=O)n3cnc(-c4ccccc4)n3)c2n1.
What is the InChIKey of 2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HVHOHBIKLHVTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S2/c1-29-19-20-12-15-8-9-16(26)24(18(15)22-19)10-5-11-30(27,28)25-13-21-17(23-25)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3.
What are the key properties of 2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 442.53 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).