2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C33H30F3N3OS — CID 5048766

About 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5048766) has the molecular formula C33H30F3N3OS and a molecular weight of 573.68 g/mol. Its IUPAC name is 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 5048766
• Molecular Formula: C33H30F3N3OS
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.21
• IUPAC Name: 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)cc1CSc1ccccc1C
• InChI: InChI=1S/C33H30F3N3OS/c1-19-8-4-5-13-29(19)41-18-22-15-25(21(3)14-20(22)2)30-26(17-37)32(38)39(27-11-7-12-28(40)31(27)30)24-10-6-9-23(16-24)33(34,35)36/h4-6,8-10,13-16,30H,7,11-12,18,38H2,1-3H3
• InChIKey: PELTUXYZSRXKMY-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5048766) is 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)cc1CSc1ccccc1C.

What is the InChIKey of 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is PELTUXYZSRXKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3OS/c1-19-8-4-5-13-29(19)41-18-22-15-25(21(3)14-20(22)2)30-26(17-37)32(38)39(27-11-7-12-28(40)31(27)30)24-10-6-9-23(16-24)33(34,35)36/h4-6,8-10,13-16,30H,7,11-12,18,38H2,1-3H3.

What are the key properties of 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 573.68 g/mol, XLogP of 8.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5048766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).