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

C23H18N6O5S2 — CID 164925674

IUPAC2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2ccc(=O)n(Cc3ccc(S(=O)(=O)n4cnc(-c5ccccc5)n4)cc3)c2n1
InChIInChI=1S/C23H18N6O5S2/c1-35(31,32)23-24-13-18-9-12-20(30)28(22(18)26-23)14-16-7-10-19(11-8-16)36(33,34)29-15-25-21(27-29)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3
InChIKeyBJBFBMGHPJRVAJ-UHFFFAOYSA-N
MW522.57 g/mol
LogP1.74
Rot. Bonds6

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

2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925674) has the molecular formula C23H18N6O5S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164925674
Molecular FormulaC23H18N6O5S2
Molecular Weight522.57 g/mol
Exact Mass522.08
IUPAC Name2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2ccc(=O)n(Cc3ccc(S(=O)(=O)n4cnc(-c5ccccc5)n4)cc3)c2n1
InChIInChI=1S/C23H18N6O5S2/c1-35(31,32)23-24-13-18-9-12-20(30)28(22(18)26-23)14-16-7-10-19(11-8-16)36(33,34)29-15-25-21(27-29)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3
InChIKeyBJBFBMGHPJRVAJ-UHFFFAOYSA-N
XLogP1.74
TPSA146.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 51.74
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-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925674) is 2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)c1ncc2ccc(=O)n(Cc3ccc(S(=O)(=O)n4cnc(-c5ccccc5)n4)cc3)c2n1.
What is the InChIKey of 2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BJBFBMGHPJRVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O5S2/c1-35(31,32)23-24-13-18-9-12-20(30)28(22(18)26-23)14-16-7-10-19(11-8-16)36(33,34)29-15-25-21(27-29)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3.
What are the key properties of 2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 522.57 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).