2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C33H29ClF3N3OS — CID 4099357

About 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4099357) has the molecular formula C33H29ClF3N3OS and a molecular weight of 608.13 g/mol. Its IUPAC name is 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4099357
• Molecular Formula: C33H29ClF3N3OS
• Molecular Weight: 608.13 g/mol
• Exact Mass: 607.17
• IUPAC Name: 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3C(F)(F)F)C3=C2C(=O)CCC3)cc1CSCc1ccccc1
• InChI: InChI=1S/C33H29ClF3N3OS/c1-19-13-20(2)24(14-22(19)18-42-17-21-7-4-3-5-8-21)30-25(16-38)32(39)40(28-9-6-10-29(41)31(28)30)27-12-11-23(34)15-26(27)33(35,36)37/h3-5,7-8,11-15,30H,6,9-10,17-18,39H2,1-2H3
• InChIKey: LNYIOZXYJFOZPL-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.13
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4099357) is 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3C(F)(F)F)C3=C2C(=O)CCC3)cc1CSCc1ccccc1.

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

The InChIKey is LNYIOZXYJFOZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF3N3OS/c1-19-13-20(2)24(14-22(19)18-42-17-21-7-4-3-5-8-21)30-25(16-38)32(39)40(28-9-6-10-29(41)31(28)30)27-12-11-23(34)15-26(27)33(35,36)37/h3-5,7-8,11-15,30H,6,9-10,17-18,39H2,1-2H3.

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

2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 608.13 g/mol, XLogP of 8.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4099357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).