tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C35H35NO11S3 — CID 3464276

About tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3464276) has the molecular formula C35H35NO11S3 and a molecular weight of 741.86 g/mol. Its IUPAC name is tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• PubChem CID: 3464276
• Molecular Formula: C35H35NO11S3
• Molecular Weight: 741.86 g/mol
• Exact Mass: 741.14
• IUPAC Name: tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• SMILES: CCc1ccc(OCC(=O)N2c3ccc(OC)cc3C3=C(SC(C(=O)OC)=C(C(=O)OC)C34SC(C(=O)OC)=C(C(=O)OC)S4)C2(C)C)cc1
• InChI: InChI=1S/C35H35NO11S3/c1-9-18-10-12-19(13-11-18)47-17-23(37)36-22-15-14-20(42-4)16-21(22)24-29(34(36,2)3)48-26(31(39)44-6)25(30(38)43-5)35(24)49-27(32(40)45-7)28(50-35)33(41)46-8/h10-16H,9,17H2,1-8H3
• InChIKey: HBQTULQLRDEKKK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 143.97 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.86
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The IUPAC name of tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3464276) is tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

What is the SMILES notation for tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The canonical SMILES for tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCc1ccc(OCC(=O)N2c3ccc(OC)cc3C3=C(SC(C(=O)OC)=C(C(=O)OC)C34SC(C(=O)OC)=C(C(=O)OC)S4)C2(C)C)cc1.

What is the InChIKey of tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The InChIKey is HBQTULQLRDEKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO11S3/c1-9-18-10-12-19(13-11-18)47-17-23(37)36-22-15-14-20(42-4)16-21(22)24-29(34(36,2)3)48-26(31(39)44-6)25(30(38)43-5)35(24)49-27(32(40)45-7)28(50-35)33(41)46-8/h10-16H,9,17H2,1-8H3.

What are the key properties of tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 741.86 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3464276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).