2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C36H39N3OS — CID 4184595

IUPAC2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCc1ccccc1N1C(N)=C(C#N)C(c2cc(C)cc(CSc3ccc(C)cc3)c2C)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C36H39N3OS/c1-7-25-10-8-9-11-30(25)39-31-18-36(5,6)19-32(40)34(31)33(29(20-37)35(39)38)28-17-23(3)16-26(24(28)4)21-41-27-14-12-22(2)13-15-27/h8-17,33H,7,18-19,21,38H2,1-6H3
InChIKeyRPPIFPCQVNEYBM-UHFFFAOYSA-N
MW561.80 g/mol
LogP8.41
Rot. Bonds6

About 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4184595) has the molecular formula C36H39N3OS and a molecular weight of 561.80 g/mol. Its IUPAC name is 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4184595
Molecular FormulaC36H39N3OS
Molecular Weight561.80 g/mol
Exact Mass561.28
IUPAC Name2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCc1ccccc1N1C(N)=C(C#N)C(c2cc(C)cc(CSc3ccc(C)cc3)c2C)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C36H39N3OS/c1-7-25-10-8-9-11-30(25)39-31-18-36(5,6)19-32(40)34(31)33(29(20-37)35(39)38)28-17-23(3)16-26(24(28)4)21-41-27-14-12-22(2)13-15-27/h8-17,33H,7,18-19,21,38H2,1-6H3
InChIKeyRPPIFPCQVNEYBM-UHFFFAOYSA-N
XLogP8.41
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.80
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4559444
2-amino-1-(3-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4259437
2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4670638
2-amino-4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5237884
2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4582123
2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4187380
2-amino-1-(4-bromophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3482001
2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4517032
2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4294274
2-amino-4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3540523
2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4530404
2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3301482

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4184595) is 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCc1ccccc1N1C(N)=C(C#N)C(c2cc(C)cc(CSc3ccc(C)cc3)c2C)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is RPPIFPCQVNEYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3OS/c1-7-25-10-8-9-11-30(25)39-31-18-36(5,6)19-32(40)34(31)33(29(20-37)35(39)38)28-17-23(3)16-26(24(28)4)21-41-27-14-12-22(2)13-15-27/h8-17,33H,7,18-19,21,38H2,1-6H3.
What are the key properties of 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 561.80 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4184595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).