2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C24H23ClN4O3S — CID 3430293

About 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3430293) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 3430293
• Molecular Formula: C24H23ClN4O3S
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.12
• IUPAC Name: 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CCc1ccc(C2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)s1
• InChI: InChI=1S/C24H23ClN4O3S/c1-4-14-6-8-20(33-14)21-15(12-26)23(27)28(17-7-5-13(29(31)32)9-16(17)25)18-10-24(2,3)11-19(30)22(18)21/h5-9,21H,4,10-11,27H2,1-3H3
• InChIKey: UBNPBCMERSGWBA-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	5.81
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-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3430293) is 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCc1ccc(C2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)s1.

What is the InChIKey of 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is UBNPBCMERSGWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-4-14-6-8-20(33-14)21-15(12-26)23(27)28(17-7-5-13(29(31)32)9-16(17)25)18-10-24(2,3)11-19(30)22(18)21/h5-9,21H,4,10-11,27H2,1-3H3.

What are the key properties of 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 482.99 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3430293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).