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

C31H26Cl2N4O3S — CID 4090432

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

2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4090432) has the molecular formula C31H26Cl2N4O3S and a molecular weight of 605.55 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4090432
• Molecular Formula: C31H26Cl2N4O3S
• Molecular Weight: 605.55 g/mol
• Exact Mass: 604.11
• IUPAC Name: 2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(CSc2ccc(Cl)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C31H26Cl2N4O3S/c1-17-12-19(16-41-22-9-6-20(32)7-10-22)18(2)23(13-17)29-24(15-34)31(35)36(26-4-3-5-28(38)30(26)29)25-11-8-21(33)14-27(25)37(39)40/h6-14,29H,3-5,16,35H2,1-2H3
• InChIKey: ZZNUYMLLMKLFJR-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4090432) is 2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(CSc2ccc(Cl)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)c1.

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

The InChIKey is ZZNUYMLLMKLFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O3S/c1-17-12-19(16-41-22-9-6-20(32)7-10-22)18(2)23(13-17)29-24(15-34)31(35)36(26-4-3-5-28(38)30(26)29)25-11-8-21(33)14-27(25)37(39)40/h6-14,29H,3-5,16,35H2,1-2H3.

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

2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 605.55 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4090432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).