(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile

C14H12N2OS — CID 113365232

IUPAC(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCOc1ccc(/C(N)=C(/C#N)c2cccs2)cc1
InChIInChI=1S/C14H12N2OS/c1-17-11-6-4-10(5-7-11)14(16)12(9-15)13-3-2-8-18-13/h2-8H,16H2,1H3/b14-12+
InChIKeyRBPXLUGLPBAJDZ-WYMLVPIESA-N
MW256.33 g/mol
LogP3.11
Rot. Bonds3

About (E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile

(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 113365232) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is (E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID113365232
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCOc1ccc(/C(N)=C(/C#N)c2cccs2)cc1
InChIInChI=1S/C14H12N2OS/c1-17-11-6-4-10(5-7-11)14(16)12(9-15)13-3-2-8-18-13/h2-8H,16H2,1H3/b14-12+
InChIKeyRBPXLUGLPBAJDZ-WYMLVPIESA-N
XLogP3.11
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365255
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725
(4-methoxyphenyl)-[2-(thiophene-2-carbonyl)phenyl]methanone
CID 71619058
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
CID 2781085
(Z)-3-(4-methoxyphenyl)-3-thiophen-2-ylprop-2-en-1-ol
CID 22270298
N,N'-bis(4-methoxyphenyl)-1,2-dithiophen-2-ylethane-1,2-diimine
CID 101472894
(4-methoxyphenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 717242
3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945243
3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
CID 54029927
3-chloro-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 54258462
(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
CID 15339395
(E)-3-chloro-3-(4-chloro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113397221

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 113365232) is (E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile is COc1ccc(/C(N)=C(/C#N)c2cccs2)cc1.
What is the InChIKey of (E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is RBPXLUGLPBAJDZ-WYMLVPIESA-N. The full InChI is InChI=1S/C14H12N2OS/c1-17-11-6-4-10(5-7-11)14(16)12(9-15)13-3-2-8-18-13/h2-8H,16H2,1H3/b14-12+.
What are the key properties of (E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 256.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 113365232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).