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

C31H28F2N2O5S — CID 6558713

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

diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 6558713) has the molecular formula C31H28F2N2O5S and a molecular weight of 578.64 g/mol. Its IUPAC name is diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 6558713
• Molecular Formula: C31H28F2N2O5S
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.17
• IUPAC Name: diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F
• InChI: InChI=1S/C31H28F2N2O5S/c1-3-39-30(37)25-20(23-13-8-14-41-23)16-22-26(28(25)36)24(19-11-5-6-12-21(19)33)27(31(38)40-4-2)29(34)35(22)18-10-7-9-17(32)15-18/h5-15,20,24-25H,3-4,16,34H2,1-2H3/t20-,24-,25-/m1/s1
• InChIKey: QCCSMRCOUPNMKQ-NIJXNBFTSA-N
• XLogP: 5.55
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 6558713) is diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F.

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

The InChIKey is QCCSMRCOUPNMKQ-NIJXNBFTSA-N. The full InChI is InChI=1S/C31H28F2N2O5S/c1-3-39-30(37)25-20(23-13-8-14-41-23)16-22-26(28(25)36)24(19-11-5-6-12-21(19)33)27(31(38)40-4-2)29(34)35(22)18-10-7-9-17(32)15-18/h5-15,20,24-25H,3-4,16,34H2,1-2H3/t20-,24-,25-/m1/s1.

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

diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 578.64 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 6558713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).