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

C32H28F4N2O5S — CID 99655021

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

diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 99655021) has the molecular formula C32H28F4N2O5S and a molecular weight of 628.64 g/mol. Its IUPAC name is diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 99655021
• Molecular Formula: C32H28F4N2O5S
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.17
• IUPAC Name: diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F
• InChI: InChI=1S/C32H28F4N2O5S/c1-3-42-30(40)25-20(23-10-7-15-44-23)16-22-26(28(25)39)24(19-8-5-6-9-21(19)33)27(31(41)43-4-2)29(37)38(22)18-13-11-17(12-14-18)32(34,35)36/h5-15,20,24-25H,3-4,16,37H2,1-2H3/t20-,24-,25+/m0/s1
• InChIKey: OWQSYSUQJIASIT-KSNOWIBYSA-N
• XLogP: 6.43
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	6.43
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 (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 99655021) is diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F.

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

The InChIKey is OWQSYSUQJIASIT-KSNOWIBYSA-N. The full InChI is InChI=1S/C32H28F4N2O5S/c1-3-42-30(40)25-20(23-10-7-15-44-23)16-22-26(28(25)39)24(19-8-5-6-9-21(19)33)27(31(41)43-4-2)29(37)38(22)18-13-11-17(12-14-18)32(34,35)36/h5-15,20,24-25H,3-4,16,37H2,1-2H3/t20-,24-,25+/m0/s1.

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

diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 628.64 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 99655021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).