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

C25H18ClN3O3S — CID 137438650

IUPAC6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESCCS(=O)(=O)c1c(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12
InChIInChI=1S/C25H18ClN3O3S/c1-2-33(31,32)24-18-10-11-20(30)28-25(18)29-23(15-7-4-3-5-8-15)21(24)17-13-16-9-6-12-27-22(16)19(26)14-17/h3-14H,2H2,1H3,(H,28,29,30)
InChIKeyMFTWZRYFRQXPFM-UHFFFAOYSA-N
MW475.96 g/mol
LogP5.25
Rot. Bonds4

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

6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one (PubChem CID 137438650) has the molecular formula C25H18ClN3O3S and a molecular weight of 475.96 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one
PubChem CID137438650
Molecular FormulaC25H18ClN3O3S
Molecular Weight475.96 g/mol
Exact Mass475.08
IUPAC Name6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESCCS(=O)(=O)c1c(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12
InChIInChI=1S/C25H18ClN3O3S/c1-2-33(31,32)24-18-10-11-20(30)28-25(18)29-23(15-7-4-3-5-8-15)21(24)17-13-16-9-6-12-27-22(16)19(26)14-17/h3-14H,2H2,1H3,(H,28,29,30)
InChIKeyMFTWZRYFRQXPFM-UHFFFAOYSA-N
XLogP5.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one (CID 137438650) is 6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one is CCS(=O)(=O)c1c(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The InChIKey is MFTWZRYFRQXPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O3S/c1-2-33(31,32)24-18-10-11-20(30)28-25(18)29-23(15-7-4-3-5-8-15)21(24)17-13-16-9-6-12-27-22(16)19(26)14-17/h3-14H,2H2,1H3,(H,28,29,30).
What are the key properties of 6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one?
6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one has a molecular weight of 475.96 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-chloroquinolin-6-yl)-5-ethylsulfonyl-7-phenyl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 137438650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).