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

C49H65FO4S4 — CID 70957930

IUPACethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOc1c2cc3sc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)cc3cc2c(OCCCCCCCCCCCC)c2sc(C)cc12
InChIInChI=1S/C49H65FO4S4/c1-6-9-11-13-15-17-19-21-23-25-27-53-43-37-32-39-35(31-40(57-39)47-41-42(50)48(49(51)52-8-3)58-45(41)34(5)56-47)30-36(37)44(46-38(43)29-33(4)55-46)54-28-26-24-22-20-18-16-14-12-10-7-2/h29-32H,6-28H2,1-5H3
InChIKeyHKHRIVNVPPYUOO-UHFFFAOYSA-N
MW865.32 g/mol
LogP17.74
Rot. Bonds27

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

ethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 70957930) has the molecular formula C49H65FO4S4 and a molecular weight of 865.32 g/mol. Its IUPAC name is ethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
PubChem CID70957930
Molecular FormulaC49H65FO4S4
Molecular Weight865.32 g/mol
Exact Mass864.37
IUPAC Nameethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOc1c2cc3sc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)cc3cc2c(OCCCCCCCCCCCC)c2sc(C)cc12
InChIInChI=1S/C49H65FO4S4/c1-6-9-11-13-15-17-19-21-23-25-27-53-43-37-32-39-35(31-40(57-39)47-41-42(50)48(49(51)52-8-3)58-45(41)34(5)56-47)30-36(37)44(46-38(43)29-33(4)55-46)54-28-26-24-22-20-18-16-14-12-10-7-2/h29-32H,6-28H2,1-5H3
InChIKeyHKHRIVNVPPYUOO-UHFFFAOYSA-N
XLogP17.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.32
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,10-didodecoxy-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 ethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 70957930) is ethyl 4-(4,10-didodecoxy-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 ethyl 4-(4,10-didodecoxy-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 ethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCCCOc1c2cc3sc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)cc3cc2c(OCCCCCCCCCCCC)c2sc(C)cc12.
What is the InChIKey of ethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is HKHRIVNVPPYUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65FO4S4/c1-6-9-11-13-15-17-19-21-23-25-27-53-43-37-32-39-35(31-40(57-39)47-41-42(50)48(49(51)52-8-3)58-45(41)34(5)56-47)30-36(37)44(46-38(43)29-33(4)55-46)54-28-26-24-22-20-18-16-14-12-10-7-2/h29-32H,6-28H2,1-5H3.
What are the key properties of ethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
ethyl 4-(4,10-didodecoxy-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 865.32 g/mol, XLogP of 17.74, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,10-didodecoxy-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 70957930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).