7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile

C10H7ClN2S — CID 131053969

IUPAC7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(CCl)cc(N)c2sccc12
InChIInChI=1S/C10H7ClN2S/c11-4-6-3-9(13)10-7(1-2-14-10)8(6)5-12/h1-3H,4,13H2
InChIKeyVMLOFMONJMBEGE-UHFFFAOYSA-N
MW222.70 g/mol
LogP3.09
Rot. Bonds1

About 7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile

7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile (PubChem CID 131053969) has the molecular formula C10H7ClN2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
PubChem CID131053969
Molecular FormulaC10H7ClN2S
Molecular Weight222.70 g/mol
Exact Mass222.00
IUPAC Name7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(CCl)cc(N)c2sccc12
InChIInChI=1S/C10H7ClN2S/c11-4-6-3-9(13)10-7(1-2-14-10)8(6)5-12/h1-3H,4,13H2
InChIKeyVMLOFMONJMBEGE-UHFFFAOYSA-N
XLogP3.09
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-amino-5-(chloromethyl)-1-benzothiophene-4-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

5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131059874
2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile
CID 130821249
5-amino-7-hydroxy-1-benzothiophene-4-carbonitrile
CID 131080368
6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 130961222
6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile
CID 130898597
4-amino-6-hydroxy-1-benzothiophene-7-carbonitrile
CID 130883199
7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile
CID 130961053
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130884788
6-amino-4-chloro-1-benzothiophene-5-carbonitrile
CID 130792174
[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol
CID 130803466
7-(chloromethyl)-1-benzothiophene-4,5-diol
CID 131191604

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile?
The IUPAC name of 7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile (CID 131053969) is 7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile is N#Cc1c(CCl)cc(N)c2sccc12.
What is the InChIKey of 7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile?
The InChIKey is VMLOFMONJMBEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2S/c11-4-6-3-9(13)10-7(1-2-14-10)8(6)5-12/h1-3H,4,13H2.
What are the key properties of 7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile?
7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile has a molecular weight of 222.70 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 131053969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).