(E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile

C15H14N2S — CID 2766393

IUPAC(E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile
SMILESCc1ccc(N/C=C(/C#N)c2ccsc2)cc1C
InChIInChI=1S/C15H14N2S/c1-11-3-4-15(7-12(11)2)17-9-14(8-16)13-5-6-18-10-13/h3-7,9-10,17H,1-2H3/b14-9-
InChIKeyJXWBKQHWEZYINP-ZROIWOOFSA-N
MW254.36 g/mol
LogP4.34
Rot. Bonds3

About (E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile

(E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile (PubChem CID 2766393) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is (E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile
PubChem CID2766393
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name(E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile
SMILESCc1ccc(N/C=C(/C#N)c2ccsc2)cc1C
InChIInChI=1S/C15H14N2S/c1-11-3-4-15(7-12(11)2)17-9-14(8-16)13-5-6-18-10-13/h3-7,9-10,17H,1-2H3/b14-9-
InChIKeyJXWBKQHWEZYINP-ZROIWOOFSA-N
XLogP4.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile (CID 2766393) is (E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile is Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1C.
What is the InChIKey of (E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile?
The InChIKey is JXWBKQHWEZYINP-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H14N2S/c1-11-3-4-15(7-12(11)2)17-9-14(8-16)13-5-6-18-10-13/h3-7,9-10,17H,1-2H3/b14-9-.
What are the key properties of (E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile?
(E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile has a molecular weight of 254.36 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethylanilino)-2-thiophen-3-ylprop-2-enenitrile is sourced from PubChem (CID 2766393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).