N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C29H30N4O4S — CID 122704143

IUPACN-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc4c(c2)ncn4C)C3=O)cc1
InChIInChI=1S/C29H30N4O4S/c1-5-38(36,37)21-9-6-19(7-10-21)15-26(34)32-25-14-18(2)27-22(31-25)12-13-29(3,28(27)35)20-8-11-24-23(16-20)30-17-33(24)4/h6-11,14,16-17H,5,12-13,15H2,1-4H3,(H,31,32,34)
InChIKeyIYNCTVHWGRSKAF-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.34
Rot. Bonds6

About N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 122704143) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID122704143
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC NameN-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc4c(c2)ncn4C)C3=O)cc1
InChIInChI=1S/C29H30N4O4S/c1-5-38(36,37)21-9-6-19(7-10-21)15-26(34)32-25-14-18(2)27-22(31-25)12-13-29(3,28(27)35)20-8-11-24-23(16-20)30-17-33(24)4/h6-11,14,16-17H,5,12-13,15H2,1-4H3,(H,31,32,34)
InChIKeyIYNCTVHWGRSKAF-UHFFFAOYSA-N
XLogP4.34
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122704013
N-[6-(4,6-dimethylpyrimidin-2-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122704060
2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
CID 122704128
2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
CID 135225804
N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 135228577
2-(4-ethylsulfonylphenyl)-N-(6-methyl-5-oxo-6-pyrazol-1-yl-7,8-dihydroquinolin-2-yl)acetamide
CID 122704123
N-[4,6-dimethyl-6-(4-methyl-2-oxo-1H-pyridin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfinylphenyl)acetamide
CID 156569113
2-(4-ethylsulfonylphenyl)-N-[6-(3-fluoro-2-methylimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
CID 122704114
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 118145052
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 118143436
2-(4-fluorophenyl)-N-(1-methylbenzimidazol-5-yl)acetamide
CID 110728531
6-[6-[3-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]amino]-2-oxoethyl]phenyl]sulfonylpropyl]-2-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-6-methyl-5-oxo-7,8-dihydroquinoline-2-carboxamide
CID 170605279

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 122704143) is N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc4c(c2)ncn4C)C3=O)cc1.
What is the InChIKey of N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is IYNCTVHWGRSKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-5-38(36,37)21-9-6-19(7-10-21)15-26(34)32-25-14-18(2)27-22(31-25)12-13-29(3,28(27)35)20-8-11-24-23(16-20)30-17-33(24)4/h6-11,14,16-17H,5,12-13,15H2,1-4H3,(H,31,32,34).
What are the key properties of N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 530.65 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 122704143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).