3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one

C15H12N2O3S2 — CID 10246185

IUPAC3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one
SMILESCSc1nc2ccccn2c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12N2O3S2/c1-21-14-13(22(19,20)11-7-3-2-4-8-11)15(18)17-10-6-5-9-12(17)16-14/h2-10H,1H3
InChIKeyCSFWZQBUTIOBRQ-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.25
Rot. Bonds3

About 3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one

3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 10246185) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one
PubChem CID10246185
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one
SMILESCSc1nc2ccccn2c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12N2O3S2/c1-21-14-13(22(19,20)11-7-3-2-4-8-11)15(18)17-10-6-5-9-12(17)16-14/h2-10H,1H3
InChIKeyCSFWZQBUTIOBRQ-UHFFFAOYSA-N
XLogP2.25
TPSA68.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one (CID 10246185) is 3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one is CSc1nc2ccccn2c(=O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CSFWZQBUTIOBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-21-14-13(22(19,20)11-7-3-2-4-8-11)15(18)17-10-6-5-9-12(17)16-14/h2-10H,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one?
3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 332.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 10246185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).