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

C31H30ClN3O5S — CID 98068320

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

diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98068320) has the molecular formula C31H30ClN3O5S and a molecular weight of 592.12 g/mol. Its IUPAC name is diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98068320
• Molecular Formula: C31H30ClN3O5S
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.16
• IUPAC Name: diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1
• InChI: InChI=1S/C31H30ClN3O5S/c1-4-39-30(37)25-19(23-12-8-14-41-23)15-22-26(28(25)36)24(18-9-7-13-34-16-18)27(31(38)40-5-2)29(33)35(22)21-11-6-10-20(32)17(21)3/h6-14,16,19,24-25H,4-5,15,33H2,1-3H3/t19-,24-,25-/m0/s1
• InChIKey: SFLNEOCAIDEMIH-LQGLAIQGSA-N
• XLogP: 5.63
• TPSA: 111.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	5.63
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,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98068320) is diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1.

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

The InChIKey is SFLNEOCAIDEMIH-LQGLAIQGSA-N. The full InChI is InChI=1S/C31H30ClN3O5S/c1-4-39-30(37)25-19(23-12-8-14-41-23)15-22-26(28(25)36)24(18-9-7-13-34-16-18)27(31(38)40-5-2)29(33)35(22)21-11-6-10-20(32)17(21)3/h6-14,16,19,24-25H,4-5,15,33H2,1-3H3/t19-,24-,25-/m0/s1.

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

diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 592.12 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98068320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).