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

C57H76N2O5S6 — CID 90145304

IUPACtetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(-c2cc3c(OCC(CC)CCCC)c4sc(C)cc4c(OCC(CC)CCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3C(C)=O)nc2s1
InChIInChI=1S/C57H76N2O5S6/c1-9-14-17-18-19-20-21-22-23-24-25-26-29-62-57(61)44-33-46(68-52(44)54-59-56-55(70-54)58-53(69-56)51-41(38(8)60)30-36(6)66-51)45-32-43-48(64-35-40(13-5)28-16-11-3)49-42(31-37(7)65-49)47(50(43)67-45)63-34-39(12-4)27-15-10-2/h30-33,39-40H,9-29,34-35H2,1-8H3
InChIKeyMFXIRKCHOIMKKS-UHFFFAOYSA-N
MW1061.65 g/mol
LogP20.17
Rot. Bonds32

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

tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate (PubChem CID 90145304) has the molecular formula C57H76N2O5S6 and a molecular weight of 1061.65 g/mol. Its IUPAC name is tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Nametetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate
PubChem CID90145304
Molecular FormulaC57H76N2O5S6
Molecular Weight1061.65 g/mol
Exact Mass1060.41
IUPAC Nametetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(-c2cc3c(OCC(CC)CCCC)c4sc(C)cc4c(OCC(CC)CCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3C(C)=O)nc2s1
InChIInChI=1S/C57H76N2O5S6/c1-9-14-17-18-19-20-21-22-23-24-25-26-29-62-57(61)44-33-46(68-52(44)54-59-56-55(70-54)58-53(69-56)51-41(38(8)60)30-36(6)66-51)45-32-43-48(64-35-40(13-5)28-16-11-3)49-42(31-37(7)65-49)47(50(43)67-45)63-34-39(12-4)27-15-10-2/h30-33,39-40H,9-29,34-35H2,1-8H3
InChIKeyMFXIRKCHOIMKKS-UHFFFAOYSA-N
XLogP20.17
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.65
LogP ≤ 520.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate?
The IUPAC name of tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate (CID 90145304) is tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate.
What is the SMILES notation for tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate?
The canonical SMILES for tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate is CCCCCCCCCCCCCCOC(=O)c1cc(-c2cc3c(OCC(CC)CCCC)c4sc(C)cc4c(OCC(CC)CCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3C(C)=O)nc2s1.
What is the InChIKey of tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate?
The InChIKey is MFXIRKCHOIMKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H76N2O5S6/c1-9-14-17-18-19-20-21-22-23-24-25-26-29-62-57(61)44-33-46(68-52(44)54-59-56-55(70-54)58-53(69-56)51-41(38(8)60)30-36(6)66-51)45-32-43-48(64-35-40(13-5)28-16-11-3)49-42(31-37(7)65-49)47(50(43)67-45)63-34-39(12-4)27-15-10-2/h30-33,39-40H,9-29,34-35H2,1-8H3.
What are the key properties of tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate?
tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate has a molecular weight of 1061.65 g/mol, XLogP of 20.17, 32 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[2-(3-acetyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophene-3-carboxylate is sourced from PubChem (CID 90145304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).