tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C31H29NO10S4 — CID 4240810

About tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 4240810) has the molecular formula C31H29NO10S4 and a molecular weight of 703.84 g/mol. Its IUPAC name is tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• PubChem CID: 4240810
• Molecular Formula: C31H29NO10S4
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.07
• IUPAC Name: tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)Cc2cccs2)C1(C)C
• InChI: InChI=1S/C31H29NO10S4/c1-30(2)25-20(17-13-15(38-3)10-11-18(17)32(30)19(33)14-16-9-8-12-43-16)31(21(26(34)39-4)22(44-25)27(35)40-5)45-23(28(36)41-6)24(46-31)29(37)42-7/h8-13H,14H2,1-7H3
• InChIKey: APDQRPSAWZWZJU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 134.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	4.92
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 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The IUPAC name of tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 4240810) is tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

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

The canonical SMILES for tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)Cc2cccs2)C1(C)C.

What is the InChIKey of tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The InChIKey is APDQRPSAWZWZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO10S4/c1-30(2)25-20(17-13-15(38-3)10-11-18(17)32(30)19(33)14-16-9-8-12-43-16)31(21(26(34)39-4)22(44-25)27(35)40-5)45-23(28(36)41-6)24(46-31)29(37)42-7/h8-13H,14H2,1-7H3.

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

tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 703.84 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 9'-methoxy-5',5'-dimethyl-6'-(2-thiophen-2-ylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 4240810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).