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

C34H33ClFN3OS — CID 4259437

IUPAC2-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
SMILESCc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C34H33ClFN3OS/c1-19-13-22(18-41-24-11-9-23(36)10-12-24)20(2)25(14-19)31-26(17-37)33(38)39(28-8-6-7-27(35)21(28)3)29-15-34(4,5)16-30(40)32(29)31/h6-14,31H,15-16,18,38H2,1-5H3
InChIKeyXTJPMXKJNWQUHS-UHFFFAOYSA-N
MW586.18 g/mol
LogP8.64
Rot. Bonds5

About 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

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 (PubChem CID 4259437) has the molecular formula C34H33ClFN3OS and a molecular weight of 586.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID4259437
Molecular FormulaC34H33ClFN3OS
Molecular Weight586.18 g/mol
Exact Mass585.20
IUPAC Name2-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
SMILESCc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C34H33ClFN3OS/c1-19-13-22(18-41-24-11-9-23(36)10-12-24)20(2)25(14-19)31-26(17-37)33(38)39(28-8-6-7-27(35)21(28)3)29-15-34(4,5)16-30(40)32(29)31/h6-14,31H,15-16,18,38H2,1-5H3
InChIKeyXTJPMXKJNWQUHS-UHFFFAOYSA-N
XLogP8.64
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.18
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-(3,5-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-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-[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]-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5237884
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
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-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-1-(2-chloro-3-pyridinyl)-4-[3-[(4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4253245
2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4246831
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-chloro-4-methylphenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5050371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 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?
The InChIKey is XTJPMXKJNWQUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN3OS/c1-19-13-22(18-41-24-11-9-23(36)10-12-24)20(2)25(14-19)31-26(17-37)33(38)39(28-8-6-7-27(35)21(28)3)29-15-34(4,5)16-30(40)32(29)31/h6-14,31H,15-16,18,38H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 586.18 g/mol, XLogP of 8.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4259437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).