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

C35H36ClN3OS — CID 4530404

IUPAC2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cc(CSCc2ccccc2)c(C)c(C2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C35H36ClN3OS/c1-21-13-25(20-41-19-24-9-7-6-8-10-24)23(3)27(14-21)32-28(18-37)34(38)39(29-15-26(36)12-11-22(29)2)30-16-35(4,5)17-31(40)33(30)32/h6-15,32H,16-17,19-20,38H2,1-5H3
InChIKeyDAGBUFHSTSXNQB-UHFFFAOYSA-N
MW582.21 g/mol
LogP8.64
Rot. Bonds6

About 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

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 (PubChem CID 4530404) has the molecular formula C35H36ClN3OS and a molecular weight of 582.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4530404
Molecular FormulaC35H36ClN3OS
Molecular Weight582.21 g/mol
Exact Mass581.23
IUPAC Name2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cc(CSCc2ccccc2)c(C)c(C2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C35H36ClN3OS/c1-21-13-25(20-41-19-24-9-7-6-8-10-24)23(3)27(14-21)32-28(18-37)34(38)39(29-15-26(36)12-11-22(29)2)30-16-35(4,5)17-31(40)33(30)32/h6-15,32H,16-17,19-20,38H2,1-5H3
InChIKeyDAGBUFHSTSXNQB-UHFFFAOYSA-N
XLogP8.64
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.21
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[(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-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3340191
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
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-[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-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5224417
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-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-[(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-4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4165415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CSCc2ccccc2)c(C)c(C2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 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?
The InChIKey is DAGBUFHSTSXNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN3OS/c1-21-13-25(20-41-19-24-9-7-6-8-10-24)23(3)27(14-21)32-28(18-37)34(38)39(29-15-26(36)12-11-22(29)2)30-16-35(4,5)17-31(40)33(30)32/h6-15,32H,16-17,19-20,38H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 582.21 g/mol, XLogP of 8.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4530404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).