ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate

C28H24N2O6S — CID 51506673

About ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate

ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate (PubChem CID 51506673) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
• PubChem CID: 51506673
• Molecular Formula: C28H24N2O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.14
• IUPAC Name: ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H24N2O6S/c1-2-36-28(33)26-21(23-12-7-13-37-23)15-22-25(27(26)32)20(17-8-6-11-19(14-17)30(34)35)16-24(31)29(22)18-9-4-3-5-10-18/h3-14,20-21,26H,2,15-16H2,1H3/t20-,21+,26-/m0/s1
• InChIKey: PBBRGZRGOTWYMG-UZINWLIJSA-N
• XLogP: 5.37
• TPSA: 106.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?

The IUPAC name of ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate (CID 51506673) is ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate.

What is the SMILES notation for ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?

The canonical SMILES for ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate is CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?

The InChIKey is PBBRGZRGOTWYMG-UZINWLIJSA-N. The full InChI is InChI=1S/C28H24N2O6S/c1-2-36-28(33)26-21(23-12-7-13-37-23)15-22-25(27(26)32)20(17-8-6-11-19(14-17)30(34)35)16-24(31)29(22)18-9-4-3-5-10-18/h3-14,20-21,26H,2,15-16H2,1H3/t20-,21+,26-/m0/s1.

What are the key properties of ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?

ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate is sourced from PubChem (CID 51506673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).