2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C27H24FN3O3S — CID 983960

IUPAC2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(F)cc3)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H24FN3O3S/c1-27(2)12-21-25(22(32)13-27)24(16-4-10-19(34-3)11-5-16)20(14-29)26(31-21)35-15-23(33)30-18-8-6-17(28)7-9-18/h4-11H,12-13,15H2,1-3H3,(H,30,33)
InChIKeyXVMOXARQNKDYGQ-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.65
Rot. Bonds6

About 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 983960) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID983960
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(F)cc3)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H24FN3O3S/c1-27(2)12-21-25(22(32)13-27)24(16-4-10-19(34-3)11-5-16)20(14-29)26(31-21)35-15-23(33)30-18-8-6-17(28)7-9-18/h4-11H,12-13,15H2,1-3H3,(H,30,33)
InChIKeyXVMOXARQNKDYGQ-UHFFFAOYSA-N
XLogP5.65
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Chlorophenyl)-5-cyano-6-({[(4-ethylphenyl)carbamoyl]methyl}sulfanyl)-4-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide
CID 1600411
6-({2-[(4-bromophenyl)amino]-2-oxoethyl}sulfanyl)-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide
CID 1047166
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 1050499
3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
CID 1281313
3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
CID 2241221
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 2241256
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 2241257
5-cyano-2-methyl-6-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-N,4-diphenylpyridine-3-carboxamide
CID 3113890
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 4126901
Ethyl 4-(2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamido)benzoate
CID 4179349
5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-N-phenylpyridine-3-carboxamide
CID 1589775
5-cyano-4-(3,4-dimethoxyphenyl)-6-((2-((4-ethylphenyl)amino)-2-oxoethyl)thio)-2-methyl-N-phenylnicotinamide
CID 1603514

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 983960) is 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(F)cc3)nc3c2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is XVMOXARQNKDYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-27(2)12-21-25(22(32)13-27)24(16-4-10-19(34-3)11-5-16)20(14-29)26(31-21)35-15-23(33)30-18-8-6-17(28)7-9-18/h4-11H,12-13,15H2,1-3H3,(H,30,33).
What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 489.57 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 983960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).