2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide

C27H29N3O5S — CID 122704113

IUPAC2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2cccc(OC)n2)C3=O)cc1
InChIInChI=1S/C27H29N3O5S/c1-5-36(33,34)19-11-9-18(10-12-19)16-23(31)30-22-15-17(2)25-20(28-22)13-14-27(3,26(25)32)21-7-6-8-24(29-21)35-4/h6-12,15H,5,13-14,16H2,1-4H3,(H,28,30,31)
InChIKeyPOMBWUDQFDUKAX-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.86
Rot. Bonds7

About 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide

2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide (PubChem CID 122704113) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
PubChem CID122704113
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2cccc(OC)n2)C3=O)cc1
InChIInChI=1S/C27H29N3O5S/c1-5-36(33,34)19-11-9-18(10-12-19)16-23(31)30-22-15-17(2)25-20(28-22)13-14-27(3,26(25)32)21-7-6-8-24(29-21)35-4/h6-12,15H,5,13-14,16H2,1-4H3,(H,28,30,31)
InChIKeyPOMBWUDQFDUKAX-UHFFFAOYSA-N
XLogP3.86
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide (CID 122704113) is 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2cccc(OC)n2)C3=O)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?
The InChIKey is POMBWUDQFDUKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-5-36(33,34)19-11-9-18(10-12-19)16-23(31)30-22-15-17(2)25-20(28-22)13-14-27(3,26(25)32)21-7-6-8-24(29-21)35-4/h6-12,15H,5,13-14,16H2,1-4H3,(H,28,30,31).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide has a molecular weight of 507.61 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-2-pyridinyl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide is sourced from PubChem (CID 122704113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).