2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C17H14N6O5S2 — CID 164925708

IUPAC2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2ccc(=O)n(Cc3ccc(S(=O)(=O)n4cncn4)cc3)c2n1
InChIInChI=1S/C17H14N6O5S2/c1-29(25,26)17-19-8-13-4-7-15(24)22(16(13)21-17)9-12-2-5-14(6-3-12)30(27,28)23-11-18-10-20-23/h2-8,10-11H,9H2,1H3
InChIKeyDQVWTSFTKYYKGX-UHFFFAOYSA-N
MW446.47 g/mol
LogP0.07
Rot. Bonds5

About 2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925708) has the molecular formula C17H14N6O5S2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164925708
Molecular FormulaC17H14N6O5S2
Molecular Weight446.47 g/mol
Exact Mass446.05
IUPAC Name2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2ccc(=O)n(Cc3ccc(S(=O)(=O)n4cncn4)cc3)c2n1
InChIInChI=1S/C17H14N6O5S2/c1-29(25,26)17-19-8-13-4-7-15(24)22(16(13)21-17)9-12-2-5-14(6-3-12)30(27,28)23-11-18-10-20-23/h2-8,10-11H,9H2,1H3
InChIKeyDQVWTSFTKYYKGX-UHFFFAOYSA-N
XLogP0.07
TPSA146.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925708) is 2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)c1ncc2ccc(=O)n(Cc3ccc(S(=O)(=O)n4cncn4)cc3)c2n1.
What is the InChIKey of 2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DQVWTSFTKYYKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O5S2/c1-29(25,26)17-19-8-13-4-7-15(24)22(16(13)21-17)9-12-2-5-14(6-3-12)30(27,28)23-11-18-10-20-23/h2-8,10-11H,9H2,1H3.
What are the key properties of 2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 446.47 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).