2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

C27H18N4O3S — CID 166701230

IUPAC2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCc1c(-c2ccc(/C=C/C=C(C#N)C#N)o2)sc(-c2ccc(/C=C/C=C(C#N)C#N)o2)c1OC
InChIInChI=1S/C27H18N4O3S/c1-3-22-25(32-2)27(24-13-11-21(34-24)9-5-7-19(16-30)17-31)35-26(22)23-12-10-20(33-23)8-4-6-18(14-28)15-29/h4-13H,3H2,1-2H3/b8-4+,9-5+
InChIKeyXNWGJINYJCMZNF-KBXRYBNXSA-N
MW478.53 g/mol
LogP6.81
Rot. Bonds8

About 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 166701230) has the molecular formula C27H18N4O3S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
PubChem CID166701230
Molecular FormulaC27H18N4O3S
Molecular Weight478.53 g/mol
Exact Mass478.11
IUPAC Name2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCc1c(-c2ccc(/C=C/C=C(C#N)C#N)o2)sc(-c2ccc(/C=C/C=C(C#N)C#N)o2)c1OC
InChIInChI=1S/C27H18N4O3S/c1-3-22-25(32-2)27(24-13-11-21(34-24)9-5-7-19(16-30)17-31)35-26(22)23-12-10-20(33-23)8-4-6-18(14-28)15-29/h4-13H,3H2,1-2H3/b8-4+,9-5+
InChIKeyXNWGJINYJCMZNF-KBXRYBNXSA-N
XLogP6.81
TPSA130.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (CID 166701230) is 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is CCc1c(-c2ccc(/C=C/C=C(C#N)C#N)o2)sc(-c2ccc(/C=C/C=C(C#N)C#N)o2)c1OC.
What is the InChIKey of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is XNWGJINYJCMZNF-KBXRYBNXSA-N. The full InChI is InChI=1S/C27H18N4O3S/c1-3-22-25(32-2)27(24-13-11-21(34-24)9-5-7-19(16-30)17-31)35-26(22)23-12-10-20(33-23)8-4-6-18(14-28)15-29/h4-13H,3H2,1-2H3/b8-4+,9-5+.
What are the key properties of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 478.53 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 166701230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).