4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile

C32H19ClN4O3S — CID 158425052

About 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile

4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile (PubChem CID 158425052) has the molecular formula C32H19ClN4O3S and a molecular weight of 575.05 g/mol. Its IUPAC name is 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile
• PubChem CID: 158425052
• Molecular Formula: C32H19ClN4O3S
• Molecular Weight: 575.05 g/mol
• Exact Mass: 574.09
• IUPAC Name: 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile
• SMILES: N#Cc1ccc(S(=O)CC(=O)c2cc(=O)c3cc(-c4cc(Cl)c5ncccc5c4)c(-c4ccccc4)nc3[nH]2)cc1
• InChI: InChI=1S/C32H19ClN4O3S/c33-26-14-22(13-21-7-4-12-35-31(21)26)24-15-25-28(38)16-27(36-32(25)37-30(24)20-5-2-1-3-6-20)29(39)18-41(40)23-10-8-19(17-34)9-11-23/h1-16H,18H2,(H,36,37,38)
• InChIKey: ILQLVYBBNHNVAI-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 116.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.05
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile?

The IUPAC name of 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile (CID 158425052) is 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile.

What is the SMILES notation for 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile?

The canonical SMILES for 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile is N#Cc1ccc(S(=O)CC(=O)c2cc(=O)c3cc(-c4cc(Cl)c5ncccc5c4)c(-c4ccccc4)nc3[nH]2)cc1.

What is the InChIKey of 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile?

The InChIKey is ILQLVYBBNHNVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19ClN4O3S/c33-26-14-22(13-21-7-4-12-35-31(21)26)24-15-25-28(38)16-27(36-32(25)37-30(24)20-5-2-1-3-6-20)29(39)18-41(40)23-10-8-19(17-34)9-11-23/h1-16H,18H2,(H,36,37,38).

What are the key properties of 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile?

4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile has a molecular weight of 575.05 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-2-oxoethyl]sulfinylbenzonitrile is sourced from PubChem (CID 158425052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).