octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate

C35H37FO4S4 — CID 70957941

About octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate

octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 70957941) has the molecular formula C35H37FO4S4 and a molecular weight of 668.94 g/mol. Its IUPAC name is octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
• PubChem CID: 70957941
• Molecular Formula: C35H37FO4S4
• Molecular Weight: 668.94 g/mol
• Exact Mass: 668.16
• IUPAC Name: octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
• SMILES: CCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6sc(C)cc6c(OCC)c5cc4s3)c2c1F
• InChI: InChI=1S/C35H37FO4S4/c1-6-9-10-11-12-13-14-40-35(37)34-28(36)27-31(44-34)20(5)42-33(27)26-17-21-16-22-23(18-25(21)43-26)29(38-7-2)24-15-19(4)41-32(24)30(22)39-8-3/h15-18H,6-14H2,1-5H3
• InChIKey: TYPOWMBRKFGXEY-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 44.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.94
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?

The IUPAC name of octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 70957941) is octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.

What is the SMILES notation for octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?

The canonical SMILES for octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6sc(C)cc6c(OCC)c5cc4s3)c2c1F.

What is the InChIKey of octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?

The InChIKey is TYPOWMBRKFGXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FO4S4/c1-6-9-10-11-12-13-14-40-35(37)34-28(36)27-31(44-34)20(5)42-33(27)26-17-21-16-22-23(18-25(21)43-26)29(38-7-2)24-15-19(4)41-32(24)30(22)39-8-3/h15-18H,6-14H2,1-5H3.

What are the key properties of octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?

octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 668.94 g/mol, XLogP of 12.28, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 70957941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).