diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C32H28F3N3O7S — CID 4920212

About diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 4920212) has the molecular formula C32H28F3N3O7S and a molecular weight of 655.65 g/mol. Its IUPAC name is diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 4920212
• Molecular Formula: C32H28F3N3O7S
• Molecular Weight: 655.65 g/mol
• Exact Mass: 655.16
• IUPAC Name: diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)C(C(=O)OCC)C(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C32H28F3N3O7S/c1-3-44-30(40)25-21(23-12-7-13-46-23)16-22-26(28(25)39)24(17-8-5-11-20(14-17)38(42)43)27(31(41)45-4-2)29(36)37(22)19-10-6-9-18(15-19)32(33,34)35/h5-15,21,24-25H,3-4,16,36H2,1-2H3
• InChIKey: ZHPQLLDBXUYCLU-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 4920212) is diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

What is the SMILES notation for diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The canonical SMILES for diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)C(C(=O)OCC)C(c3cccs3)C2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The InChIKey is ZHPQLLDBXUYCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O7S/c1-3-44-30(40)25-21(23-12-7-13-46-23)16-22-26(28(25)39)24(17-8-5-11-20(14-17)38(42)43)27(31(41)45-4-2)29(36)37(22)19-10-6-9-18(15-19)32(33,34)35/h5-15,21,24-25H,3-4,16,36H2,1-2H3.

What are the key properties of diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 655.65 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 4920212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).