[(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate

C48H50N2O4S2 — CID 58526606

IUPAC[(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)/C(=C3\CCc5cc(/C=C(\C#N)OC=O)sc53)CC4)cc2)cc1
InChIInChI=1S/C48H50N2O4S2/c1-3-5-7-9-27-52-40-21-17-38(18-22-40)50(39-19-23-41(24-20-39)53-28-10-8-6-4-2)37-15-11-34(12-16-37)46-30-36-14-26-45(48(36)56-46)44-25-13-35-29-43(55-47(35)44)31-42(32-49)54-33-51/h11-12,15-24,29-31,33H,3-10,13-14,25-28H2,1-2H3/b42-31+,45-44+
InChIKeyWFIOTVZIPYOEHN-QTJFRJSESA-N
MW783.07 g/mol
LogP13.71
Rot. Bonds19

About [(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate

[(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate (PubChem CID 58526606) has the molecular formula C48H50N2O4S2 and a molecular weight of 783.07 g/mol. Its IUPAC name is [(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate.

Molecular Properties

Compound Name[(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate
PubChem CID58526606
Molecular FormulaC48H50N2O4S2
Molecular Weight783.07 g/mol
Exact Mass782.32
IUPAC Name[(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)/C(=C3\CCc5cc(/C=C(\C#N)OC=O)sc53)CC4)cc2)cc1
InChIInChI=1S/C48H50N2O4S2/c1-3-5-7-9-27-52-40-21-17-38(18-22-40)50(39-19-23-41(24-20-39)53-28-10-8-6-4-2)37-15-11-34(12-16-37)46-30-36-14-26-45(48(36)56-46)44-25-13-35-29-43(55-47(35)44)31-42(32-49)54-33-51/h11-12,15-24,29-31,33H,3-10,13-14,25-28H2,1-2H3/b42-31+,45-44+
InChIKeyWFIOTVZIPYOEHN-QTJFRJSESA-N
XLogP13.71
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.07
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate?
The IUPAC name of [(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate (CID 58526606) is [(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate.
What is the SMILES notation for [(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate?
The canonical SMILES for [(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)/C(=C3\CCc5cc(/C=C(\C#N)OC=O)sc53)CC4)cc2)cc1.
What is the InChIKey of [(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate?
The InChIKey is WFIOTVZIPYOEHN-QTJFRJSESA-N. The full InChI is InChI=1S/C48H50N2O4S2/c1-3-5-7-9-27-52-40-21-17-38(18-22-40)50(39-19-23-41(24-20-39)53-28-10-8-6-4-2)37-15-11-34(12-16-37)46-30-36-14-26-45(48(36)56-46)44-25-13-35-29-43(55-47(35)44)31-42(32-49)54-33-51/h11-12,15-24,29-31,33H,3-10,13-14,25-28H2,1-2H3/b42-31+,45-44+.
What are the key properties of [(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate?
[(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate has a molecular weight of 783.07 g/mol, XLogP of 13.71, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyano-2-[(6E)-6-[2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,5-dihydrocyclopenta[b]thiophen-6-ylidene]-4,5-dihydrocyclopenta[b]thiophen-2-yl]ethenyl] formate is sourced from PubChem (CID 58526606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).