2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C32H33NO7S — CID 3372359

About 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 3372359) has the molecular formula C32H33NO7S and a molecular weight of 575.68 g/mol. Its IUPAC name is 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
• PubChem CID: 3372359
• Molecular Formula: C32H33NO7S
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
• SMILES: C=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCCOc1ccccc1
• InChI: InChI=1S/C32H33NO7S/c1-19-28(32(35)40-13-12-39-22-9-6-5-7-10-22)29(21-17-25(36-2)31(38-4)26(18-21)37-3)30-23(33-19)15-20(16-24(30)34)27-11-8-14-41-27/h5-11,14,17-18,20,28-29,33H,1,12-13,15-16H2,2-4H3
• InChIKey: UACVKHZAMYUTSZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 3372359) is 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

What is the SMILES notation for 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?

The canonical SMILES for 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCCOc1ccccc1.

What is the InChIKey of 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?

The InChIKey is UACVKHZAMYUTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO7S/c1-19-28(32(35)40-13-12-39-22-9-6-5-7-10-22)29(21-17-25(36-2)31(38-4)26(18-21)37-3)30-23(33-19)15-20(16-24(30)34)27-11-8-14-41-27/h5-11,14,17-18,20,28-29,33H,1,12-13,15-16H2,2-4H3.

What are the key properties of 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?

2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 575.68 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 3372359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).