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

C28H27N3O3S — CID 983953

IUPAC3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C28H27N3O3S/c1-28(2)15-22-26(23(32)16-28)25(18-7-5-4-6-8-18)21(17-29)27(31-22)35-14-13-24(33)30-19-9-11-20(34-3)12-10-19/h4-12H,13-16H2,1-3H3,(H,30,33)
InChIKeyCUJVOPMZIHTVTJ-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.90
Rot. Bonds7

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

3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 983953) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
PubChem CID983953
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C28H27N3O3S/c1-28(2)15-22-26(23(32)16-28)25(18-7-5-4-6-8-18)21(17-29)27(31-22)35-14-13-24(33)30-19-9-11-20(34-3)12-10-19/h4-12H,13-16H2,1-3H3,(H,30,33)
InChIKeyCUJVOPMZIHTVTJ-UHFFFAOYSA-N
XLogP5.90
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide (CID 983953) is 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is CUJVOPMZIHTVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-28(2)15-22-26(23(32)16-28)25(18-7-5-4-6-8-18)21(17-29)27(31-22)35-14-13-24(33)30-19-9-11-20(34-3)12-10-19/h4-12H,13-16H2,1-3H3,(H,30,33).
What are the key properties of 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 485.61 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 983953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).