2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C31H27ClIN3OS — CID 3459596

About 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3459596) has the molecular formula C31H27ClIN3OS and a molecular weight of 652.00 g/mol. Its IUPAC name is 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 3459596
• Molecular Formula: C31H27ClIN3OS
• Molecular Weight: 652.00 g/mol
• Exact Mass: 651.06
• IUPAC Name: 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(I)cc3)C3=C2C(=O)CCC3)cc1CSc1ccc(Cl)cc1
• InChI: InChI=1S/C31H27ClIN3OS/c1-18-14-19(2)25(15-20(18)17-38-24-12-6-21(32)7-13-24)29-26(16-34)31(35)36(23-10-8-22(33)9-11-23)27-4-3-5-28(37)30(27)29/h6-15,29H,3-5,17,35H2,1-2H3
• InChIKey: TWDLQPMLROSHQS-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.00
LogP ≤ 5	8.16
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-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3459596) is 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(I)cc3)C3=C2C(=O)CCC3)cc1CSc1ccc(Cl)cc1.

What is the InChIKey of 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is TWDLQPMLROSHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClIN3OS/c1-18-14-19(2)25(15-20(18)17-38-24-12-6-21(32)7-13-24)29-26(16-34)31(35)36(23-10-8-22(33)9-11-23)27-4-3-5-28(37)30(27)29/h6-15,29H,3-5,17,35H2,1-2H3.

What are the key properties of 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 652.00 g/mol, XLogP of 8.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3459596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).