tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C39H40N2O10S5 — CID 3117908

About tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3117908) has the molecular formula C39H40N2O10S5 and a molecular weight of 857.09 g/mol. Its IUPAC name is tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• PubChem CID: 3117908
• Molecular Formula: C39H40N2O10S5
• Molecular Weight: 857.09 g/mol
• Exact Mass: 856.13
• IUPAC Name: tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[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(OCC)cc2N(C(=O)CSc2nc3ccccc3s2)C1(C)C
• InChI: InChI=1S/C39H40N2O10S5/c1-8-47-21-17-18-22-24(19-21)41(26(42)20-52-37-40-23-15-13-14-16-25(23)53-37)38(6,7)32-27(22)39(28(33(43)48-9-2)29(54-32)34(44)49-10-3)55-30(35(45)50-11-4)31(56-39)36(46)51-12-5/h13-19H,8-12,20H2,1-7H3
• InChIKey: YMLPZVXTRGTJJZ-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 147.63 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.09
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The IUPAC name of tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3117908) is tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

What is the SMILES notation for tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The canonical SMILES for tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[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(OCC)cc2N(C(=O)CSc2nc3ccccc3s2)C1(C)C.

What is the InChIKey of tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The InChIKey is YMLPZVXTRGTJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O10S5/c1-8-47-21-17-18-22-24(19-21)41(26(42)20-52-37-40-23-15-13-14-16-25(23)53-37)38(6,7)32-27(22)39(28(33(43)48-9-2)29(54-32)34(44)49-10-3)55-30(35(45)50-11-4)31(56-39)36(46)51-12-5/h13-19H,8-12,20H2,1-7H3.

What are the key properties of tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 857.09 g/mol, XLogP of 7.96, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3117908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).