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

C34H33ClFN3OS — CID 4162662

IUPAC2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1CSc1ccccc1C
InChIInChI=1S/C34H33ClFN3OS/c1-19-8-6-7-9-30(19)41-18-22-13-24(21(3)12-20(22)2)31-25(17-37)33(38)39(23-10-11-27(36)26(35)14-23)28-15-34(4,5)16-29(40)32(28)31/h6-14,31H,15-16,18,38H2,1-5H3
InChIKeyWTZYLYRPGOYMEG-UHFFFAOYSA-N
MW586.18 g/mol
LogP8.64
Rot. Bonds5

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

2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4162662) has the molecular formula C34H33ClFN3OS and a molecular weight of 586.18 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4162662
Molecular FormulaC34H33ClFN3OS
Molecular Weight586.18 g/mol
Exact Mass585.20
IUPAC Name2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1CSc1ccccc1C
InChIInChI=1S/C34H33ClFN3OS/c1-19-8-6-7-9-30(19)41-18-22-13-24(21(3)12-20(22)2)31-25(17-37)33(38)39(23-10-11-27(36)26(35)14-23)28-15-34(4,5)16-29(40)32(28)31/h6-14,31H,15-16,18,38H2,1-5H3
InChIKeyWTZYLYRPGOYMEG-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-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4145966
2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4058242
2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4177976
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
2-amino-1-(3-chloro-4-fluorophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4535751
2-amino-1-(3-chloro-4-fluorophenyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4126353
2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5064693
2-amino-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3618352
2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3287456
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-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4596451
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4162662) is 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1CSc1ccccc1C.
What is the InChIKey of 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is WTZYLYRPGOYMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN3OS/c1-19-8-6-7-9-30(19)41-18-22-13-24(21(3)12-20(22)2)31-25(17-37)33(38)39(23-10-11-27(36)26(35)14-23)28-15-34(4,5)16-29(40)32(28)31/h6-14,31H,15-16,18,38H2,1-5H3.
What are the key properties of 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-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-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4162662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).