tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C37H39NO9S3 — CID 3899395

About tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3899395) has the molecular formula C37H39NO9S3 and a molecular weight of 737.92 g/mol. Its IUPAC name is tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• PubChem CID: 3899395
• Molecular Formula: C37H39NO9S3
• Molecular Weight: 737.92 g/mol
• Exact Mass: 737.18
• IUPAC Name: tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• SMILES: CCOC(=O)C1=C(C(=O)OCC)SC2(S1)C(C(=O)OCC)=C(C(=O)OCC)SC1=C2c2ccc(C)cc2N(C(=O)Cc2ccccc2)C1(C)C
• InChI: InChI=1S/C37H39NO9S3/c1-8-44-32(40)27-28(33(41)45-9-2)48-31-26(37(27)49-29(34(42)46-10-3)30(50-37)35(43)47-11-4)23-18-17-21(5)19-24(23)38(36(31,6)7)25(39)20-22-15-13-12-14-16-22/h12-19H,8-11,20H2,1-7H3
• InChIKey: STGIUNIYOPLKSU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 125.51 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.92
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The IUPAC name of tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3899395) is tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

What is the SMILES notation for tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The canonical SMILES for tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCOC(=O)C1=C(C(=O)OCC)SC2(S1)C(C(=O)OCC)=C(C(=O)OCC)SC1=C2c2ccc(C)cc2N(C(=O)Cc2ccccc2)C1(C)C.

What is the InChIKey of tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The InChIKey is STGIUNIYOPLKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO9S3/c1-8-44-32(40)27-28(33(41)45-9-2)48-31-26(37(27)49-29(34(42)46-10-3)30(50-37)35(43)47-11-4)23-18-17-21(5)19-24(23)38(36(31,6)7)25(39)20-22-15-13-12-14-16-22/h12-19H,8-11,20H2,1-7H3.

What are the key properties of tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 737.92 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3899395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).