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

C25H18ClN3O2S — CID 137438596

IUPAC6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESCCS(=O)c1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O
InChIInChI=1S/C25H18ClN3O2S/c1-2-32(31)21-14-18-12-19(17-11-16-9-6-10-27-23(16)20(26)13-17)22(15-7-4-3-5-8-15)28-24(18)29-25(21)30/h3-14H,2H2,1H3,(H,28,29,30)
InChIKeyXYOVIGDEOLACRC-UHFFFAOYSA-N
MW459.96 g/mol
LogP5.59
Rot. Bonds4

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

6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one (PubChem CID 137438596) has the molecular formula C25H18ClN3O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one
PubChem CID137438596
Molecular FormulaC25H18ClN3O2S
Molecular Weight459.96 g/mol
Exact Mass459.08
IUPAC Name6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESCCS(=O)c1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O
InChIInChI=1S/C25H18ClN3O2S/c1-2-32(31)21-14-18-12-19(17-11-16-9-6-10-27-23(16)20(26)13-17)22(15-7-4-3-5-8-15)28-24(18)29-25(21)30/h3-14H,2H2,1H3,(H,28,29,30)
InChIKeyXYOVIGDEOLACRC-UHFFFAOYSA-N
XLogP5.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 55.59
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)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one (CID 137438596) is 6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one is CCS(=O)c1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one?
The InChIKey is XYOVIGDEOLACRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2S/c1-2-32(31)21-14-18-12-19(17-11-16-9-6-10-27-23(16)20(26)13-17)22(15-7-4-3-5-8-15)28-24(18)29-25(21)30/h3-14H,2H2,1H3,(H,28,29,30).
What are the key properties of 6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one?
6-(8-chloroquinolin-6-yl)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one has a molecular weight of 459.96 g/mol, XLogP of 5.59, 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)-3-ethylsulfinyl-7-phenyl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 137438596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).