(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

C20H14N2OS — CID 9045427

IUPAC(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Nc2ccccc2)cc1)C(=O)c1cccs1
InChIInChI=1S/C20H14N2OS/c21-14-16(20(23)19-7-4-12-24-19)13-15-8-10-18(11-9-15)22-17-5-2-1-3-6-17/h1-13,22H/b16-13+
InChIKeyOFWZDKIWLQJVDY-DTQAZKPQSA-N
MW330.41 g/mol
LogP5.28
Rot. Bonds5

About (E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 9045427) has the molecular formula C20H14N2OS and a molecular weight of 330.41 g/mol. Its IUPAC name is (E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID9045427
Molecular FormulaC20H14N2OS
Molecular Weight330.41 g/mol
Exact Mass330.08
IUPAC Name(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Nc2ccccc2)cc1)C(=O)c1cccs1
InChIInChI=1S/C20H14N2OS/c21-14-16(20(23)19-7-4-12-24-19)13-15-8-10-18(11-9-15)22-17-5-2-1-3-6-17/h1-13,22H/b16-13+
InChIKeyOFWZDKIWLQJVDY-DTQAZKPQSA-N
XLogP5.28
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9335058
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 47448695
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
(E)-3-(4-anilinophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 9045344
(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 20849802
3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2822240
(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2819157
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
[(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate
CID 9045322
(Z)-3-(4-anilinophenyl)-2-phenylprop-2-enenitrile
CID 57342537
methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2822591
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 9045427) is (E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Nc2ccccc2)cc1)C(=O)c1cccs1.
What is the InChIKey of (E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is OFWZDKIWLQJVDY-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H14N2OS/c21-14-16(20(23)19-7-4-12-24-19)13-15-8-10-18(11-9-15)22-17-5-2-1-3-6-17/h1-13,22H/b16-13+.
What are the key properties of (E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 330.41 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9045427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).