ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate

C41H49FO4S4 — CID 70957855

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

ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate (PubChem CID 70957855) has the molecular formula C41H49FO4S4 and a molecular weight of 753.10 g/mol. Its IUPAC name is ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate
• PubChem CID: 70957855
• Molecular Formula: C41H49FO4S4
• Molecular Weight: 753.10 g/mol
• Exact Mass: 752.25
• IUPAC Name: ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate
• SMILES: CCCCCCCCOc1c2cc3sc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)cc3cc2c(OCCCCCCCC)c2sc(C)cc12
• InChI: InChI=1S/C41H49FO4S4/c1-6-9-11-13-15-17-19-45-35-29-24-31-27(22-28(29)36(38-30(35)21-25(4)47-38)46-20-18-16-14-12-10-7-2)23-32(49-31)39-33-34(42)40(41(43)44-8-3)50-37(33)26(5)48-39/h21-24H,6-20H2,1-5H3
• InChIKey: JZBQJRCQUDWLRL-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 44.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.10
LogP ≤ 5	14.62
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 ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate?

The IUPAC name of ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate (CID 70957855) is ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate.

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

The canonical SMILES for ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCOc1c2cc3sc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)cc3cc2c(OCCCCCCCC)c2sc(C)cc12.

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

The InChIKey is JZBQJRCQUDWLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FO4S4/c1-6-9-11-13-15-17-19-45-35-29-24-31-27(22-28(29)36(38-30(35)21-25(4)47-38)46-20-18-16-14-12-10-7-2)23-32(49-31)39-33-34(42)40(41(43)44-8-3)50-37(33)26(5)48-39/h21-24H,6-20H2,1-5H3.

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

ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 753.10 g/mol, XLogP of 14.62, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 70957855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).