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

C31H28ClFN2O5S — CID 98068131

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

diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98068131) has the molecular formula C31H28ClFN2O5S and a molecular weight of 595.09 g/mol. Its IUPAC name is diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98068131
• Molecular Formula: C31H28ClFN2O5S
• Molecular Weight: 595.09 g/mol
• Exact Mass: 594.14
• IUPAC Name: diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-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]1c1cccc(Cl)c1
• InChI: InChI=1S/C31H28ClFN2O5S/c1-3-39-30(37)25-21(23-12-7-13-41-23)16-22-26(28(25)36)24(17-8-5-9-18(32)14-17)27(31(38)40-4-2)29(34)35(22)20-11-6-10-19(33)15-20/h5-15,21,24-25H,3-4,16,34H2,1-2H3/t21-,24-,25-/m0/s1
• InChIKey: OFWZCJZZDVQQKV-TUSQITKMSA-N
• XLogP: 6.07
• 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	595.09
LogP ≤ 5	6.07
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,6S,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98068131) is diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-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]1c1cccc(Cl)c1.

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

The InChIKey is OFWZCJZZDVQQKV-TUSQITKMSA-N. The full InChI is InChI=1S/C31H28ClFN2O5S/c1-3-39-30(37)25-21(23-12-7-13-41-23)16-22-26(28(25)36)24(17-8-5-9-18(32)14-17)27(31(38)40-4-2)29(34)35(22)20-11-6-10-19(33)15-20/h5-15,21,24-25H,3-4,16,34H2,1-2H3/t21-,24-,25-/m0/s1.

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

diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 595.09 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98068131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).