tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate

C69H102N2O4S6 — CID 90145301

IUPACtetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(-c2cc3c(OCC(CC)CCCC)c4sc(C)cc4c(OCC(CC)CCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C69H102N2O4S6/c1-9-15-19-21-23-25-27-29-31-33-35-37-41-53-43-49(7)76-61(53)65-70-67-68(80-65)71-66(81-67)64-56(69(72)73-42-38-36-34-32-30-28-26-24-22-20-16-10-2)46-58(79-64)57-45-55-60(75-48-52(14-6)40-18-12-4)62-54(44-50(8)77-62)59(63(55)78-57)74-47-51(13-5)39-17-11-3/h43-46,51-52H,9-42,47-48H2,1-8H3
InChIKeyZQFBJGZCJSKTDF-UHFFFAOYSA-N
MW1215.99 g/mol
LogP25.21
Rot. Bonds44

About tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate

tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate (PubChem CID 90145301) has the molecular formula C69H102N2O4S6 and a molecular weight of 1215.99 g/mol. Its IUPAC name is tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Nametetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate
PubChem CID90145301
Molecular FormulaC69H102N2O4S6
Molecular Weight1215.99 g/mol
Exact Mass1214.62
IUPAC Nametetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(-c2cc3c(OCC(CC)CCCC)c4sc(C)cc4c(OCC(CC)CCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C69H102N2O4S6/c1-9-15-19-21-23-25-27-29-31-33-35-37-41-53-43-49(7)76-61(53)65-70-67-68(80-65)71-66(81-67)64-56(69(72)73-42-38-36-34-32-30-28-26-24-22-20-16-10-2)46-58(79-64)57-45-55-60(75-48-52(14-6)40-18-12-4)62-54(44-50(8)77-62)59(63(55)78-57)74-47-51(13-5)39-17-11-3/h43-46,51-52H,9-42,47-48H2,1-8H3
InChIKeyZQFBJGZCJSKTDF-UHFFFAOYSA-N
XLogP25.21
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.99
LogP ≤ 525.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate?
The IUPAC name of tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate (CID 90145301) is tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate.
What is the SMILES notation for tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate?
The canonical SMILES for tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate is CCCCCCCCCCCCCCOC(=O)c1cc(-c2cc3c(OCC(CC)CCCC)c4sc(C)cc4c(OCC(CC)CCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3CCCCCCCCCCCCCC)nc2s1.
What is the InChIKey of tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate?
The InChIKey is ZQFBJGZCJSKTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H102N2O4S6/c1-9-15-19-21-23-25-27-29-31-33-35-37-41-53-43-49(7)76-61(53)65-70-67-68(80-65)71-66(81-67)64-56(69(72)73-42-38-36-34-32-30-28-26-24-22-20-16-10-2)46-58(79-64)57-45-55-60(75-48-52(14-6)40-18-12-4)62-54(44-50(8)77-62)59(63(55)78-57)74-47-51(13-5)39-17-11-3/h43-46,51-52H,9-42,47-48H2,1-8H3.
What are the key properties of tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate?
tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate has a molecular weight of 1215.99 g/mol, XLogP of 25.21, 44 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate is sourced from PubChem (CID 90145301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).