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

C31H27ClF2N2O5S — CID 100887851

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

diethyl (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 100887851) has the molecular formula C31H27ClF2N2O5S and a molecular weight of 613.08 g/mol. Its IUPAC name is diethyl (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2,4-difluorophenyl)-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-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 100887851
• Molecular Formula: C31H27ClF2N2O5S
• Molecular Weight: 613.08 g/mol
• Exact Mass: 612.13
• IUPAC Name: diethyl (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2,4-difluorophenyl)-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(Cl)c1
• InChI: InChI=1S/C31H27ClF2N2O5S/c1-3-40-30(38)25-19(23-9-6-12-42-23)15-22-26(28(25)37)24(16-7-5-8-17(32)13-16)27(31(39)41-4-2)29(35)36(22)21-11-10-18(33)14-20(21)34/h5-14,19,24-25H,3-4,15,35H2,1-2H3/t19-,24-,25-/m1/s1
• InChIKey: ZIRGECIWPQAGCC-UKDVSSAZSA-N
• XLogP: 6.21
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.08
LogP ≤ 5	6.21
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-(3-chlorophenyl)-1-(2,4-difluorophenyl)-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-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 100887851) is diethyl (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2,4-difluorophenyl)-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-(3-chlorophenyl)-1-(2,4-difluorophenyl)-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-(3-chlorophenyl)-1-(2,4-difluorophenyl)-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(Cl)c1.

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

The InChIKey is ZIRGECIWPQAGCC-UKDVSSAZSA-N. The full InChI is InChI=1S/C31H27ClF2N2O5S/c1-3-40-30(38)25-19(23-9-6-12-42-23)15-22-26(28(25)37)24(16-7-5-8-17(32)13-16)27(31(39)41-4-2)29(35)36(22)21-11-10-18(33)14-20(21)34/h5-14,19,24-25H,3-4,15,35H2,1-2H3/t19-,24-,25-/m1/s1.

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

diethyl (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 613.08 g/mol, XLogP of 6.21, 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-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 100887851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).