2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

C23H13N5OS — CID 137390409

IUPAC2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESCn1c(-c2ccc(/C=C/C=C(C#N)C#N)o2)ccc1-c1ccc(C=C(C#N)C#N)s1
InChIInChI=1S/C23H13N5OS/c1-28-20(22-9-5-18(29-22)4-2-3-16(12-24)13-25)7-8-21(28)23-10-6-19(30-23)11-17(14-26)15-27/h2-11H,1H3/b4-2+
InChIKeyVWXNLSCWWSSJSR-DUXPYHPUSA-N
MW407.46 g/mol
LogP5.43
Rot. Bonds5

About 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 137390409) has the molecular formula C23H13N5OS and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
PubChem CID137390409
Molecular FormulaC23H13N5OS
Molecular Weight407.46 g/mol
Exact Mass407.08
IUPAC Name2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESCn1c(-c2ccc(/C=C/C=C(C#N)C#N)o2)ccc1-c1ccc(C=C(C#N)C#N)s1
InChIInChI=1S/C23H13N5OS/c1-28-20(22-9-5-18(29-22)4-2-3-16(12-24)13-25)7-8-21(28)23-10-6-19(30-23)11-17(14-26)15-27/h2-11H,1H3/b4-2+
InChIKeyVWXNLSCWWSSJSR-DUXPYHPUSA-N
XLogP5.43
TPSA113.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (CID 137390409) is 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is Cn1c(-c2ccc(/C=C/C=C(C#N)C#N)o2)ccc1-c1ccc(C=C(C#N)C#N)s1.
What is the InChIKey of 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is VWXNLSCWWSSJSR-DUXPYHPUSA-N. The full InChI is InChI=1S/C23H13N5OS/c1-28-20(22-9-5-18(29-22)4-2-3-16(12-24)13-25)7-8-21(28)23-10-6-19(30-23)11-17(14-26)15-27/h2-11H,1H3/b4-2+.
What are the key properties of 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 407.46 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-methylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 137390409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).