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

C34H34BrN3OS — CID 4517032

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

2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4517032) has the molecular formula C34H34BrN3OS and a molecular weight of 612.64 g/mol. Its IUPAC name is 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4517032
• Molecular Formula: C34H34BrN3OS
• Molecular Weight: 612.64 g/mol
• Exact Mass: 611.16
• IUPAC Name: 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(CSCc2ccccc2)c(C)c(C2C(C#N)=C(N)N(c3ccccc3Br)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C34H34BrN3OS/c1-21-14-24(20-40-19-23-10-6-5-7-11-23)22(2)25(15-21)31-26(18-36)33(37)38(28-13-9-8-12-27(28)35)29-16-34(3,4)17-30(39)32(29)31/h5-15,31H,16-17,19-20,37H2,1-4H3
• InChIKey: OWQIVMDMNWCMKE-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-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4517032) is 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(CSCc2ccccc2)c(C)c(C2C(C#N)=C(N)N(c3ccccc3Br)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is OWQIVMDMNWCMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrN3OS/c1-21-14-24(20-40-19-23-10-6-5-7-11-23)22(2)25(15-21)31-26(18-36)33(37)38(28-13-9-8-12-27(28)35)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-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-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-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4517032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).