methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate

C37H44O8S6 — CID 166928615

About methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate

methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate (PubChem CID 166928615) has the molecular formula C37H44O8S6 and a molecular weight of 809.15 g/mol. Its IUPAC name is methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate
• PubChem CID: 166928615
• Molecular Formula: C37H44O8S6
• Molecular Weight: 809.15 g/mol
• Exact Mass: 808.14
• IUPAC Name: methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate
• SMILES: COC(=O)CCC1(c2cc3cc(OC)c(OCCCOc4cc5sc(C6(CCC(=O)OC)SCCCS6)cc5cc4OC)cc3s2)SCCCS1
• InChI: InChI=1S/C37H44O8S6/c1-40-26-18-24-20-32(36(10-8-34(38)42-3)46-14-6-15-47-36)50-30(24)22-28(26)44-12-5-13-45-29-23-31-25(19-27(29)41-2)21-33(51-31)37(11-9-35(39)43-4)48-16-7-17-49-37/h18-23H,5-17H2,1-4H3
• InChIKey: CENGEBJWBLZPSL-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 89.52 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.15
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate?

The IUPAC name of methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate (CID 166928615) is methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate.

What is the SMILES notation for methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate?

The canonical SMILES for methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate is COC(=O)CCC1(c2cc3cc(OC)c(OCCCOc4cc5sc(C6(CCC(=O)OC)SCCCS6)cc5cc4OC)cc3s2)SCCCS1.

What is the InChIKey of methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate?

The InChIKey is CENGEBJWBLZPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O8S6/c1-40-26-18-24-20-32(36(10-8-34(38)42-3)46-14-6-15-47-36)50-30(24)22-28(26)44-12-5-13-45-29-23-31-25(19-27(29)41-2)21-33(51-31)37(11-9-35(39)43-4)48-16-7-17-49-37/h18-23H,5-17H2,1-4H3.

What are the key properties of methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate?

methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate has a molecular weight of 809.15 g/mol, XLogP of 9.93, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate is sourced from PubChem (CID 166928615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).