2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate

C54H69FO3S6 — CID 118258927

IUPAC2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(C(C)(C)CC)c5c(F)c(C(=O)OCCOCC)sc45)sc23)s1
InChIInChI=1S/C54H69FO3S6/c1-12-18-20-32(14-3)28-34-22-24-38(59-34)42-36-30-40(48-49-44(51(64-48)54(10,11)16-5)45(55)50(63-49)52(56)58-27-26-57-17-6)61-46(36)43(37-31-41(53(7,8)9)62-47(37)42)39-25-23-35(60-39)29-33(15-4)21-19-13-2/h22-25,30-33H,12-21,26-29H2,1-11H3
InChIKeyFSILSPNWFLTHOC-UHFFFAOYSA-N
MW977.54 g/mol
LogP19.35
Rot. Bonds22

About 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate

2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate (PubChem CID 118258927) has the molecular formula C54H69FO3S6 and a molecular weight of 977.54 g/mol. Its IUPAC name is 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate
PubChem CID118258927
Molecular FormulaC54H69FO3S6
Molecular Weight977.54 g/mol
Exact Mass976.36
IUPAC Name2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(C(C)(C)CC)c5c(F)c(C(=O)OCCOCC)sc45)sc23)s1
InChIInChI=1S/C54H69FO3S6/c1-12-18-20-32(14-3)28-34-22-24-38(59-34)42-36-30-40(48-49-44(51(64-48)54(10,11)16-5)45(55)50(63-49)52(56)58-27-26-57-17-6)61-46(36)43(37-31-41(53(7,8)9)62-47(37)42)39-25-23-35(60-39)29-33(15-4)21-19-13-2/h22-25,30-33H,12-21,26-29H2,1-11H3
InChIKeyFSILSPNWFLTHOC-UHFFFAOYSA-N
XLogP19.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.54
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate (CID 118258927) is 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate is CCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(C(C)(C)CC)c5c(F)c(C(=O)OCCOCC)sc45)sc23)s1.
What is the InChIKey of 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is FSILSPNWFLTHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69FO3S6/c1-12-18-20-32(14-3)28-34-22-24-38(59-34)42-36-30-40(48-49-44(51(64-48)54(10,11)16-5)45(55)50(63-49)52(56)58-27-26-57-17-6)61-46(36)43(37-31-41(53(7,8)9)62-47(37)42)39-25-23-35(60-39)29-33(15-4)21-19-13-2/h22-25,30-33H,12-21,26-29H2,1-11H3.
What are the key properties of 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate?
2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 977.54 g/mol, XLogP of 19.35, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 118258927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).