2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile

C14H10N2OS — CID 6023211

IUPAC2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile
SMILESN#Cc1ccccc1N/C=C/C(=O)c1cccs1
InChIInChI=1S/C14H10N2OS/c15-10-11-4-1-2-5-12(11)16-8-7-13(17)14-6-3-9-18-14/h1-9,16H/b8-7+
InChIKeyYUDPEARUGNWWKO-BQYQJAHWSA-N
MW254.31 g/mol
LogP3.43
Rot. Bonds4

About 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile

2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile (PubChem CID 6023211) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile
PubChem CID6023211
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile
SMILESN#Cc1ccccc1N/C=C/C(=O)c1cccs1
InChIInChI=1S/C14H10N2OS/c15-10-11-4-1-2-5-12(11)16-8-7-13(17)14-6-3-9-18-14/h1-9,16H/b8-7+
InChIKeyYUDPEARUGNWWKO-BQYQJAHWSA-N
XLogP3.43
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate
CID 2208935
2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
CID 43834759
N-(2-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 699898
2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile
CID 102280038
(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210959
(E)-3-(5-chloro-2-methoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210726
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
3-(prop-2-enylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 68571848
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
N-[5-(2-cyanoanilino)-2-pyridinyl]thiophene-2-carboxamide
CID 113037046
(Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 40526840
(E)-3-(4-ethoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210604

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile?
The IUPAC name of 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile (CID 6023211) is 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile.
What is the SMILES notation for 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile?
The canonical SMILES for 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile is N#Cc1ccccc1N/C=C/C(=O)c1cccs1.
What is the InChIKey of 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile?
The InChIKey is YUDPEARUGNWWKO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H10N2OS/c15-10-11-4-1-2-5-12(11)16-8-7-13(17)14-6-3-9-18-14/h1-9,16H/b8-7+.
What are the key properties of 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile?
2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile is sourced from PubChem (CID 6023211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).