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

C33H32N4O3S — CID 5010374

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

2-amino-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5010374) has the molecular formula C33H32N4O3S and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-amino-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 5010374
• Molecular Formula: C33H32N4O3S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.22
• IUPAC Name: 2-amino-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1ccc(SCc2cc(C3C(C#N)=C(N)N(c4cc([N+](=O)[O-])ccc4C)C4=C3C(=O)CCC4)c(C)cc2C)cc1
• InChI: InChI=1S/C33H32N4O3S/c1-19-8-12-25(13-9-19)41-18-23-15-26(22(4)14-21(23)3)31-27(17-34)33(35)36(28-6-5-7-30(38)32(28)31)29-16-24(37(39)40)11-10-20(29)2/h8-16,31H,5-7,18,35H2,1-4H3
• InChIKey: WVGMCQQKPBSKJI-UHFFFAOYSA-N
• XLogP: 7.43
• 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	564.71
LogP ≤ 5	7.43
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-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5010374) is 2-amino-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(SCc2cc(C3C(C#N)=C(N)N(c4cc([N+](=O)[O-])ccc4C)C4=C3C(=O)CCC4)c(C)cc2C)cc1.

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

The InChIKey is WVGMCQQKPBSKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3S/c1-19-8-12-25(13-9-19)41-18-23-15-26(22(4)14-21(23)3)31-27(17-34)33(35)36(28-6-5-7-30(38)32(28)31)29-16-24(37(39)40)11-10-20(29)2/h8-16,31H,5-7,18,35H2,1-4H3.

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

2-amino-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 564.71 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5010374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).