diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C31H27F2N3O7S — CID 98068291

About diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98068291) has the molecular formula C31H27F2N3O7S and a molecular weight of 623.63 g/mol. Its IUPAC name is diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98068291
• Molecular Formula: C31H27F2N3O7S
• Molecular Weight: 623.63 g/mol
• Exact Mass: 623.15
• IUPAC Name: diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccc(F)cc2F)C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H27F2N3O7S/c1-3-42-30(38)25-19(23-9-6-12-44-23)15-22-26(28(25)37)24(16-7-5-8-18(13-16)36(40)41)27(31(39)43-4-2)29(34)35(22)21-11-10-17(32)14-20(21)33/h5-14,19,24-25H,3-4,15,34H2,1-2H3/t19-,24+,25+/m1/s1
• InChIKey: YCLXLRHBBSQOFU-NGXZDTIWSA-N
• XLogP: 5.46
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.63
LogP ≤ 5	5.46
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 (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98068291) is diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2ccc(F)cc2F)C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is YCLXLRHBBSQOFU-NGXZDTIWSA-N. The full InChI is InChI=1S/C31H27F2N3O7S/c1-3-42-30(38)25-19(23-9-6-12-44-23)15-22-26(28(25)37)24(16-7-5-8-18(13-16)36(40)41)27(31(39)43-4-2)29(34)35(22)21-11-10-17(32)14-20(21)33/h5-14,19,24-25H,3-4,15,34H2,1-2H3/t19-,24+,25+/m1/s1.

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

diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 623.63 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98068291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).