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

C34H34BrN3OS — CID 4596451

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

2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4596451) has the molecular formula C34H34BrN3OS and a molecular weight of 612.64 g/mol. Its IUPAC name is 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(4-bromophenyl)-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-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4596451
• Molecular Formula: C34H34BrN3OS
• Molecular Weight: 612.64 g/mol
• Exact Mass: 611.16
• IUPAC Name: 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1CSCc1ccccc1
• InChI: InChI=1S/C34H34BrN3OS/c1-21-14-22(2)27(15-24(21)20-40-19-23-8-6-5-7-9-23)31-28(18-36)33(37)38(26-12-10-25(35)11-13-26)29-16-34(3,4)17-30(39)32(29)31/h5-15,31H,16-17,19-20,37H2,1-4H3
• InChIKey: UQDFYXSEWGHEFW-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	8.44
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-bromophenyl)-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-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4596451) is 2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1CSCc1ccccc1.

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

The InChIKey is UQDFYXSEWGHEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrN3OS/c1-21-14-22(2)27(15-24(21)20-40-19-23-8-6-5-7-9-23)31-28(18-36)33(37)38(26-12-10-25(35)11-13-26)29-16-34(3,4)17-30(39)32(29)31/h5-15,31H,16-17,19-20,37H2,1-4H3.

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

2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 612.64 g/mol, XLogP of 8.44, 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-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4596451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).