2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C34H34FN3OS — CID 4145966

About 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4145966) has the molecular formula C34H34FN3OS and a molecular weight of 551.73 g/mol. Its IUPAC name is 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4145966
• Molecular Formula: C34H34FN3OS
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.24
• IUPAC Name: 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)CC(C)(C)C3)cc1CSc1ccccc1C
• InChI: InChI=1S/C34H34FN3OS/c1-20-9-6-7-12-30(20)40-19-23-14-26(22(3)13-21(23)2)31-27(18-36)33(37)38(25-11-8-10-24(35)15-25)28-16-34(4,5)17-29(39)32(28)31/h6-15,31H,16-17,19,37H2,1-5H3
• InChIKey: YOCJQVUJCMWOOS-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	7.98
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]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4145966) is 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

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

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

The InChIKey is YOCJQVUJCMWOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3OS/c1-20-9-6-7-12-30(20)40-19-23-14-26(22(3)13-21(23)2)31-27(18-36)33(37)38(25-11-8-10-24(35)15-25)28-16-34(4,5)17-29(39)32(28)31/h6-15,31H,16-17,19,37H2,1-5H3.

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

2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 551.73 g/mol, XLogP of 7.98, 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]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4145966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).