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

C31H28F3N3O5S — CID 98068176

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

diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98068176) has the molecular formula C31H28F3N3O5S and a molecular weight of 611.64 g/mol. Its IUPAC name is diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98068176
• Molecular Formula: C31H28F3N3O5S
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.17
• IUPAC Name: diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-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@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1
• InChI: InChI=1S/C31H28F3N3O5S/c1-3-41-29(39)24-20(22-11-7-13-43-22)15-21-25(27(24)38)23(17-8-6-12-36-16-17)26(30(40)42-4-2)28(35)37(21)19-10-5-9-18(14-19)31(32,33)34/h5-14,16,20,23-24H,3-4,15,35H2,1-2H3/t20-,23+,24-/m1/s1
• InChIKey: FXKPTJJSKILMRH-FGCOXFRFSA-N
• XLogP: 5.69
• TPSA: 111.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98068176) is diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-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@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1.

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

The InChIKey is FXKPTJJSKILMRH-FGCOXFRFSA-N. The full InChI is InChI=1S/C31H28F3N3O5S/c1-3-41-29(39)24-20(22-11-7-13-43-22)15-21-25(27(24)38)23(17-8-6-12-36-16-17)26(30(40)42-4-2)28(35)37(21)19-10-5-9-18(14-19)31(32,33)34/h5-14,16,20,23-24H,3-4,15,35H2,1-2H3/t20-,23+,24-/m1/s1.

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

diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 611.64 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98068176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).