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

C32H29ClN4O3S — CID 5081878

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

2-amino-1-(4-chloro-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5081878) has the molecular formula C32H29ClN4O3S and a molecular weight of 585.13 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-chloro-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 5081878
• Molecular Formula: C32H29ClN4O3S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.16
• IUPAC Name: 2-amino-1-(4-chloro-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(CSc2ccccc2C)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C32H29ClN4O3S/c1-18-13-21(17-41-29-10-5-4-7-19(29)2)20(3)23(14-18)30-24(16-34)32(35)36(26-8-6-9-28(38)31(26)30)22-11-12-25(33)27(15-22)37(39)40/h4-5,7,10-15,30H,6,8-9,17,35H2,1-3H3
• InChIKey: AXIPNBWMJKSSQL-UHFFFAOYSA-N
• XLogP: 7.77
• 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	585.13
LogP ≤ 5	7.77
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-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-chloro-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5081878) is 2-amino-1-(4-chloro-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(4-chloro-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(CSc2ccccc2C)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c1.

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

The InChIKey is AXIPNBWMJKSSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O3S/c1-18-13-21(17-41-29-10-5-4-7-19(29)2)20(3)23(14-18)30-24(16-34)32(35)36(26-8-6-9-28(38)31(26)30)22-11-12-25(33)27(15-22)37(39)40/h4-5,7,10-15,30H,6,8-9,17,35H2,1-3H3.

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

2-amino-1-(4-chloro-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 585.13 g/mol, XLogP of 7.77, 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-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5081878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).