3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one

C30H20ClN3O2S — CID 137438623

IUPAC3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESO=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1CS(=O)c1ccccc1
InChIInChI=1S/C30H20ClN3O2S/c31-26-17-21(14-20-10-7-13-32-28(20)26)25-16-22-15-23(18-37(36)24-11-5-2-6-12-24)30(35)34-29(22)33-27(25)19-8-3-1-4-9-19/h1-17H,18H2,(H,33,34,35)
InChIKeyLEWVUEANBKQQBI-UHFFFAOYSA-N
MW522.03 g/mol
LogP6.77
Rot. Bonds5

About 3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one

3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one (PubChem CID 137438623) has the molecular formula C30H20ClN3O2S and a molecular weight of 522.03 g/mol. Its IUPAC name is 3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
PubChem CID137438623
Molecular FormulaC30H20ClN3O2S
Molecular Weight522.03 g/mol
Exact Mass521.10
IUPAC Name3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESO=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1CS(=O)c1ccccc1
InChIInChI=1S/C30H20ClN3O2S/c31-26-17-21(14-20-10-7-13-32-28(20)26)25-16-22-15-23(18-37(36)24-11-5-2-6-12-24)30(35)34-29(22)33-27(25)19-8-3-1-4-9-19/h1-17H,18H2,(H,33,34,35)
InChIKeyLEWVUEANBKQQBI-UHFFFAOYSA-N
XLogP6.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The IUPAC name of 3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one (CID 137438623) is 3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one is O=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)cc2cc1CS(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The InChIKey is LEWVUEANBKQQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClN3O2S/c31-26-17-21(14-20-10-7-13-32-28(20)26)25-16-22-15-23(18-37(36)24-11-5-2-6-12-24)30(35)34-29(22)33-27(25)19-8-3-1-4-9-19/h1-17H,18H2,(H,33,34,35).
What are the key properties of 3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one has a molecular weight of 522.03 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinylmethyl)-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 137438623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).