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

C27H21ClN4O4S — CID 137438322

IUPAC2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide
SMILESCCS(=O)(=O)NC(=O)Cc1cc(=O)c2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C27H21ClN4O4S/c1-2-37(35,36)32-24(34)14-19-13-23(33)21-15-20(18-11-17-9-6-10-29-26(17)22(28)12-18)25(31-27(21)30-19)16-7-4-3-5-8-16/h3-13,15H,2,14H2,1H3,(H,32,34)(H,30,31,33)
InChIKeyJCCYDCMSMKRINM-UHFFFAOYSA-N
MW533.01 g/mol
LogP4.47
Rot. Bonds6

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

2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide (PubChem CID 137438322) has the molecular formula C27H21ClN4O4S and a molecular weight of 533.01 g/mol. Its IUPAC name is 2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide.

Molecular Properties

Compound Name2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide
PubChem CID137438322
Molecular FormulaC27H21ClN4O4S
Molecular Weight533.01 g/mol
Exact Mass532.10
IUPAC Name2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide
SMILESCCS(=O)(=O)NC(=O)Cc1cc(=O)c2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C27H21ClN4O4S/c1-2-37(35,36)32-24(34)14-19-13-23(33)21-15-20(18-11-17-9-6-10-29-26(17)22(28)12-18)25(31-27(21)30-19)16-7-4-3-5-8-16/h3-13,15H,2,14H2,1H3,(H,32,34)(H,30,31,33)
InChIKeyJCCYDCMSMKRINM-UHFFFAOYSA-N
XLogP4.47
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.01
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide?
The IUPAC name of 2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide (CID 137438322) is 2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide.
What is the SMILES notation for 2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide?
The canonical SMILES for 2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide is CCS(=O)(=O)NC(=O)Cc1cc(=O)c2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]1.
What is the InChIKey of 2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide?
The InChIKey is JCCYDCMSMKRINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O4S/c1-2-37(35,36)32-24(34)14-19-13-23(33)21-15-20(18-11-17-9-6-10-29-26(17)22(28)12-18)25(31-27(21)30-19)16-7-4-3-5-8-16/h3-13,15H,2,14H2,1H3,(H,32,34)(H,30,31,33).
What are the key properties of 2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide?
2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide has a molecular weight of 533.01 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(8-chloroquinolin-6-yl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-N-ethylsulfonylacetamide is sourced from PubChem (CID 137438322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).