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

C28H22ClN3OS — CID 137439008

IUPAC6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESO=c1ccc2c(SC3CCCC3)c(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C28H22ClN3OS/c29-22-16-19(15-18-9-6-14-30-25(18)22)24-26(17-7-2-1-3-8-17)32-28-21(12-13-23(33)31-28)27(24)34-20-10-4-5-11-20/h1-3,6-9,12-16,20H,4-5,10-11H2,(H,31,32,33)
InChIKeyOPUNFVYYJZFORZ-UHFFFAOYSA-N
MW484.02 g/mol
LogP7.49
Rot. Bonds4

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

6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one (PubChem CID 137439008) has the molecular formula C28H22ClN3OS and a molecular weight of 484.02 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one
PubChem CID137439008
Molecular FormulaC28H22ClN3OS
Molecular Weight484.02 g/mol
Exact Mass483.12
IUPAC Name6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESO=c1ccc2c(SC3CCCC3)c(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C28H22ClN3OS/c29-22-16-19(15-18-9-6-14-30-25(18)22)24-26(17-7-2-1-3-8-17)32-28-21(12-13-23(33)31-28)27(24)34-20-10-4-5-11-20/h1-3,6-9,12-16,20H,4-5,10-11H2,(H,31,32,33)
InChIKeyOPUNFVYYJZFORZ-UHFFFAOYSA-N
XLogP7.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 57.49
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-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one (CID 137439008) is 6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one is O=c1ccc2c(SC3CCCC3)c(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]1.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The InChIKey is OPUNFVYYJZFORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3OS/c29-22-16-19(15-18-9-6-14-30-25(18)22)24-26(17-7-2-1-3-8-17)32-28-21(12-13-23(33)31-28)27(24)34-20-10-4-5-11-20/h1-3,6-9,12-16,20H,4-5,10-11H2,(H,31,32,33).
What are the key properties of 6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one?
6-(8-chloroquinolin-6-yl)-5-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one has a molecular weight of 484.02 g/mol, XLogP of 7.49, 4 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-cyclopentylsulfanyl-7-phenyl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 137439008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).