5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile

C13H8ClN3S — CID 114003380

IUPAC5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C13H8ClN3S/c14-12-4-9(5-15)1-2-13(12)17-7-11-3-10(6-16)8-18-11/h1-4,8,17H,7H2
InChIKeyZPKIZLOTSWWWCL-UHFFFAOYSA-N
MW273.75 g/mol
LogP3.76
Rot. Bonds3

About 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile

5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile (PubChem CID 114003380) has the molecular formula C13H8ClN3S and a molecular weight of 273.75 g/mol. Its IUPAC name is 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
PubChem CID114003380
Molecular FormulaC13H8ClN3S
Molecular Weight273.75 g/mol
Exact Mass273.01
IUPAC Name5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C13H8ClN3S/c14-12-4-9(5-15)1-2-13(12)17-7-11-3-10(6-16)8-18-11/h1-4,8,17H,7H2
InChIKeyZPKIZLOTSWWWCL-UHFFFAOYSA-N
XLogP3.76
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-Thienyl)-3-(4-toluidino)acrylonitrile
CID 2766392
4-chloro-N-(thiophen-3-ylmethyl)aniline
CID 3162059
(4-Chloro-phenyl)-thiophen-3-ylmethyl-amine
CID 24746834
4-chloro-N-(1-thiophen-3-ylbut-3-enyl)aniline
CID 24878770
2-(4-Chloroanilino)-2-thiophen-3-ylacetonitrile
CID 24878774
2-(4-Methylanilino)-2-thiophen-3-ylacetonitrile
CID 44450866
3-(4-Methylanilino)-2-(3-thiophenyl)-2-propenenitrile
CID 3618868
2-Chloro-6-(thiophen-2-ylmethylamino)benzonitrile
CID 2804452
4-{[(Thiophen-2-yl)methyl]amino}benzonitrile
CID 23508461
(E)-3-[2-chloro-4-(trifluoromethyl)anilino]-2-(thiophene-3-carbonyl)prop-2-enenitrile
CID 2740093
2-Chloro-5-((thiophen-3-ylmethyl)amino)benzonitrile
CID 43686849
4-(1-Thiophen-3-ylbut-3-enylamino)benzonitrile
CID 76315358

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile (CID 114003380) is 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is ZPKIZLOTSWWWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3S/c14-12-4-9(5-15)1-2-13(12)17-7-11-3-10(6-16)8-18-11/h1-4,8,17H,7H2.
What are the key properties of 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile?
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 273.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 114003380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).