6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C15H13N3O3S2 — CID 70895722

IUPAC6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(S(=O)(=O)c3ccccc3)c(=O)n(C)c2n1
InChIInChI=1S/C15H13N3O3S2/c1-18-13-10(9-16-15(17-13)22-2)8-12(14(18)19)23(20,21)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyHBPHTJCHBGYCQB-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.88
Rot. Bonds3

About 6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 70895722) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID70895722
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Name6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(S(=O)(=O)c3ccccc3)c(=O)n(C)c2n1
InChIInChI=1S/C15H13N3O3S2/c1-18-13-10(9-16-15(17-13)22-2)8-12(14(18)19)23(20,21)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyHBPHTJCHBGYCQB-UHFFFAOYSA-N
XLogP1.88
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 70895722) is 6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CSc1ncc2cc(S(=O)(=O)c3ccccc3)c(=O)n(C)c2n1.
What is the InChIKey of 6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HBPHTJCHBGYCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-18-13-10(9-16-15(17-13)22-2)8-12(14(18)19)23(20,21)11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of 6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 347.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70895722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).