diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate

C28H31NO6S — CID 7308153

About diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate

diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (PubChem CID 7308153) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
• PubChem CID: 7308153
• Molecular Formula: C28H31NO6S
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.19
• IUPAC Name: diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2CC(c3cccc(OC)c3)[C@H](C(=O)OCC)C(=O)C2[C@@H]1c1sccc1C
• InChI: InChI=1S/C28H31NO6S/c1-6-34-27(31)21-16(4)29-20-14-19(17-9-8-10-18(13-17)33-5)22(28(32)35-7-2)25(30)23(20)24(21)26-15(3)11-12-36-26/h8-13,19,22-24H,6-7,14H2,1-5H3/t19?,22-,23?,24+/m0/s1
• InChIKey: KOMLLLBPWRYRAM-DZXJHWIPSA-N
• XLogP: 4.99
• TPSA: 91.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
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)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (CID 7308153) is diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?

The canonical SMILES for diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)N=C2CC(c3cccc(OC)c3)[C@H](C(=O)OCC)C(=O)C2[C@@H]1c1sccc1C.

What is the InChIKey of diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?

The InChIKey is KOMLLLBPWRYRAM-DZXJHWIPSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-6-34-27(31)21-16(4)29-20-14-19(17-9-8-10-18(13-17)33-5)22(28(32)35-7-2)25(30)23(20)24(21)26-15(3)11-12-36-26/h8-13,19,22-24H,6-7,14H2,1-5H3/t19?,22-,23?,24+/m0/s1.

What are the key properties of diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?

diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate has a molecular weight of 509.62 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 7308153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).