1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one

C25H22N2O3S — CID 20950266

IUPAC1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one
SMILESC=Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccc(C)nc32)cc1
InChIInChI=1S/C25H22N2O3S/c1-4-19-8-10-20(11-9-19)15-27-16-23(24(28)22-14-7-18(3)26-25(22)27)31(29,30)21-12-5-17(2)6-13-21/h4-14,16H,1,15H2,2-3H3
InChIKeyMQYJZCPVUVXMKZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.54
Rot. Bonds5

About 1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one

1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one (PubChem CID 20950266) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one
PubChem CID20950266
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one
SMILESC=Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccc(C)nc32)cc1
InChIInChI=1S/C25H22N2O3S/c1-4-19-8-10-20(11-9-19)15-27-16-23(24(28)22-14-7-18(3)26-25(22)27)31(29,30)21-12-5-17(2)6-13-21/h4-14,16H,1,15H2,2-3H3
InChIKeyMQYJZCPVUVXMKZ-UHFFFAOYSA-N
XLogP4.54
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one (CID 20950266) is 1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one is C=Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccc(C)nc32)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one?
The InChIKey is MQYJZCPVUVXMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-4-19-8-10-20(11-9-19)15-27-16-23(24(28)22-14-7-18(3)26-25(22)27)31(29,30)21-12-5-17(2)6-13-21/h4-14,16H,1,15H2,2-3H3.
What are the key properties of 1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one?
1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one has a molecular weight of 430.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 20950266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).