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

C35H34F3N3OS — CID 4582123

About 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

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 (PubChem CID 4582123) has the molecular formula C35H34F3N3OS and a molecular weight of 601.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 4582123
• Molecular Formula: C35H34F3N3OS
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.24
• IUPAC Name: 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
• SMILES: Cc1cc(CSc2ccccc2C)c(C)c(C2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C35H34F3N3OS/c1-20-14-23(19-43-30-13-9-6-10-21(30)2)22(3)24(15-20)31-25(18-39)33(40)41(27-12-8-7-11-26(27)35(36,37)38)28-16-34(4,5)17-29(42)32(28)31/h6-15,31H,16-17,19,40H2,1-5H3
• InChIKey: URPRYZXDJINPIQ-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(CSc2ccccc2C)c(C)c(C2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CC(C)(C)C3)c1.

What is the InChIKey of 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?

The InChIKey is URPRYZXDJINPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N3OS/c1-20-14-23(19-43-30-13-9-6-10-21(30)2)22(3)24(15-20)31-25(18-39)33(40)41(27-12-8-7-11-26(27)35(36,37)38)28-16-34(4,5)17-29(42)32(28)31/h6-15,31H,16-17,19,40H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 601.74 g/mol, XLogP of 8.86, 5 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-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4582123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).