6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one

C25H18ClN3OS — CID 137438633

IUPAC6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESCSc1cc2c(C)c(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O
InChIInChI=1S/C25H18ClN3OS/c1-14-18-13-20(31-2)25(30)29-24(18)28-23(15-7-4-3-5-8-15)21(14)17-11-16-9-6-10-27-22(16)19(26)12-17/h3-13H,1-2H3,(H,28,29,30)
InChIKeyOGBXKPMCHLXQAG-UHFFFAOYSA-N
MW443.96 g/mol
LogP6.49
Rot. Bonds3

About 6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one

6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one (PubChem CID 137438633) has the molecular formula C25H18ClN3OS and a molecular weight of 443.96 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one
PubChem CID137438633
Molecular FormulaC25H18ClN3OS
Molecular Weight443.96 g/mol
Exact Mass443.09
IUPAC Name6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESCSc1cc2c(C)c(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O
InChIInChI=1S/C25H18ClN3OS/c1-14-18-13-20(31-2)25(30)29-24(18)28-23(15-7-4-3-5-8-15)21(14)17-11-16-9-6-10-27-22(16)19(26)12-17/h3-13H,1-2H3,(H,28,29,30)
InChIKeyOGBXKPMCHLXQAG-UHFFFAOYSA-N
XLogP6.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one (CID 137438633) is 6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one is CSc1cc2c(C)c(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The InChIKey is OGBXKPMCHLXQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3OS/c1-14-18-13-20(31-2)25(30)29-24(18)28-23(15-7-4-3-5-8-15)21(14)17-11-16-9-6-10-27-22(16)19(26)12-17/h3-13H,1-2H3,(H,28,29,30).
What are the key properties of 6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one?
6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one has a molecular weight of 443.96 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-chloroquinolin-6-yl)-5-methyl-3-methylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 137438633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).