ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate

C36H42N2O4S4 — CID 158998757

About ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate

ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate (PubChem CID 158998757) has the molecular formula C36H42N2O4S4 and a molecular weight of 695.01 g/mol. Its IUPAC name is ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate
• PubChem CID: 158998757
• Molecular Formula: C36H42N2O4S4
• Molecular Weight: 695.01 g/mol
• Exact Mass: 694.20
• IUPAC Name: ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate
• SMILES: CCOC(=O)CCCCCc1cc(C)sc1-c1ccc(-c2sc(-c3ccc(C)c4nsnc34)cc2CCCCCC(=O)OCC)s1
• InChI: InChI=1S/C36H42N2O4S4/c1-5-41-31(39)15-11-7-9-13-25-21-24(4)43-35(25)28-19-20-29(44-28)36-26(14-10-8-12-16-32(40)42-6-2)22-30(45-36)27-18-17-23(3)33-34(27)38-46-37-33/h17-22H,5-16H2,1-4H3
• InChIKey: VJWNITCGSMGBMZ-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 78.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.01
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate?

The IUPAC name of ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate (CID 158998757) is ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate.

What is the SMILES notation for ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate?

The canonical SMILES for ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate is CCOC(=O)CCCCCc1cc(C)sc1-c1ccc(-c2sc(-c3ccc(C)c4nsnc34)cc2CCCCCC(=O)OCC)s1.

What is the InChIKey of ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate?

The InChIKey is VJWNITCGSMGBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O4S4/c1-5-41-31(39)15-11-7-9-13-25-21-24(4)43-35(25)28-19-20-29(44-28)36-26(14-10-8-12-16-32(40)42-6-2)22-30(45-36)27-18-17-23(3)33-34(27)38-46-37-33/h17-22H,5-16H2,1-4H3.

What are the key properties of ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate?

ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate has a molecular weight of 695.01 g/mol, XLogP of 10.83, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate is sourced from PubChem (CID 158998757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).