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

C31H29ClN2O5S — CID 98068005

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

diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98068005) has the molecular formula C31H29ClN2O5S and a molecular weight of 577.10 g/mol. Its IUPAC name is diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98068005
• Molecular Formula: C31H29ClN2O5S
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.15
• IUPAC Name: diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C31H29ClN2O5S/c1-3-38-30(36)25-21(23-14-9-15-40-23)17-22-26(28(25)35)24(18-10-8-11-19(32)16-18)27(31(37)39-4-2)29(33)34(22)20-12-6-5-7-13-20/h5-16,21,24-25H,3-4,17,33H2,1-2H3/t21-,24-,25+/m0/s1
• InChIKey: XQSQYAFSDNMTTM-GVXSCFBNSA-N
• XLogP: 5.93
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	5.93
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-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98068005) is diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(Cl)c1.

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

The InChIKey is XQSQYAFSDNMTTM-GVXSCFBNSA-N. The full InChI is InChI=1S/C31H29ClN2O5S/c1-3-38-30(36)25-21(23-14-9-15-40-23)17-22-26(28(25)35)24(18-10-8-11-19(32)16-18)27(31(37)39-4-2)29(33)34(22)20-12-6-5-7-13-20/h5-16,21,24-25H,3-4,17,33H2,1-2H3/t21-,24-,25+/m0/s1.

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

diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 577.10 g/mol, XLogP of 5.93, 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-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98068005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).