2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C34H33Cl2N3OS — CID 3340191

About 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3340191) has the molecular formula C34H33Cl2N3OS and a molecular weight of 602.63 g/mol. Its IUPAC name is 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 3340191
• Molecular Formula: C34H33Cl2N3OS
• Molecular Weight: 602.63 g/mol
• Exact Mass: 601.17
• IUPAC Name: 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(Cl)c3Cl)C3=C2C(=O)CC(C)(C)C3)cc1CSCc1ccccc1
• InChI: InChI=1S/C34H33Cl2N3OS/c1-20-13-21(2)24(14-23(20)19-41-18-22-9-6-5-7-10-22)30-25(17-37)33(38)39(27-12-8-11-26(35)32(27)36)28-15-34(3,4)16-29(40)31(28)30/h5-14,30H,15-16,18-19,38H2,1-4H3
• InChIKey: YKAZXKJMCRUGDN-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	8.98
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-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3340191) is 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(Cl)c3Cl)C3=C2C(=O)CC(C)(C)C3)cc1CSCc1ccccc1.

What is the InChIKey of 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is YKAZXKJMCRUGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2N3OS/c1-20-13-21(2)24(14-23(20)19-41-18-22-9-6-5-7-10-22)30-25(17-37)33(38)39(27-12-8-11-26(35)32(27)36)28-15-34(3,4)16-29(40)31(28)30/h5-14,30H,15-16,18-19,38H2,1-4H3.

What are the key properties of 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 602.63 g/mol, XLogP of 8.98, 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-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3340191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).