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

C34H34IN3OS — CID 4058242

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

2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4058242) has the molecular formula C34H34IN3OS and a molecular weight of 659.64 g/mol. Its IUPAC name is 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-iodophenyl)-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-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4058242
• Molecular Formula: C34H34IN3OS
• Molecular Weight: 659.64 g/mol
• Exact Mass: 659.15
• IUPAC Name: 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(I)cc3)C3=C2C(=O)CC(C)(C)C3)cc1CSc1ccccc1C
• InChI: InChI=1S/C34H34IN3OS/c1-20-8-6-7-9-30(20)40-19-23-15-26(22(3)14-21(23)2)31-27(18-36)33(37)38(25-12-10-24(35)11-13-25)28-16-34(4,5)17-29(39)32(28)31/h6-15,31H,16-17,19,37H2,1-5H3
• InChIKey: NFPQRUSLLZMOCE-UHFFFAOYSA-N
• XLogP: 8.45
• 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	659.64
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-iodophenyl)-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-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4058242) is 2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-iodophenyl)-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-(4-iodophenyl)-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-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(I)cc3)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-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is NFPQRUSLLZMOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34IN3OS/c1-20-8-6-7-9-30(20)40-19-23-15-26(22(3)14-21(23)2)31-27(18-36)33(37)38(25-12-10-24(35)11-13-25)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-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 659.64 g/mol, XLogP of 8.45, 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-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4058242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).