5-amino-2-chloro-1-benzothiophene-6-carbonitrile

C9H5ClN2S — CID 131033920

IUPAC5-amino-2-chloro-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2sc(Cl)cc2cc1N
InChIInChI=1S/C9H5ClN2S/c10-9-3-5-1-7(12)6(4-11)2-8(5)13-9/h1-3H,12H2
InChIKeyGXALODOJWYOXMZ-UHFFFAOYSA-N
MW208.67 g/mol
LogP3.01
Rot. Bonds

About 5-amino-2-chloro-1-benzothiophene-6-carbonitrile

5-amino-2-chloro-1-benzothiophene-6-carbonitrile (PubChem CID 131033920) has the molecular formula C9H5ClN2S and a molecular weight of 208.67 g/mol. Its IUPAC name is 5-amino-2-chloro-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name5-amino-2-chloro-1-benzothiophene-6-carbonitrile
PubChem CID131033920
Molecular FormulaC9H5ClN2S
Molecular Weight208.67 g/mol
Exact Mass207.99
IUPAC Name5-amino-2-chloro-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2sc(Cl)cc2cc1N
InChIInChI=1S/C9H5ClN2S/c10-9-3-5-1-7(12)6(4-11)2-8(5)13-9/h1-3H,12H2
InChIKeyGXALODOJWYOXMZ-UHFFFAOYSA-N
XLogP3.01
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-2-chloro-1-benzothiophene-6-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

2,5-diamino-1-benzothiophene-6-carbonitrile
CID 130839073
6-bromo-2-chloro-1-benzothiophene-5-carbonitrile
CID 130788136
6-amino-2-methoxy-1-benzothiophene-5-carbonitrile
CID 131033940
2,5-diamino-4-chlorobenzonitrile
CID 171016548
2-hydroxy-1-benzothiophene-5,6-dicarbonitrile
CID 130816987
2-chloro-7-iodo-1-benzothiophene-6-carbonitrile
CID 130805916
2,5-dihydroxy-1-benzothiophene-6-carbonitrile
CID 130961153
2-amino-4-chloro-5-methoxybenzonitrile
CID 130139412
5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile
CID 61319855
2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
CID 130877269
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
2-chloro-5-iodo-6-methyl-1-benzothiophene
CID 130839105

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-1-benzothiophene-6-carbonitrile?
The IUPAC name of 5-amino-2-chloro-1-benzothiophene-6-carbonitrile (CID 131033920) is 5-amino-2-chloro-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 5-amino-2-chloro-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 5-amino-2-chloro-1-benzothiophene-6-carbonitrile is N#Cc1cc2sc(Cl)cc2cc1N.
What is the InChIKey of 5-amino-2-chloro-1-benzothiophene-6-carbonitrile?
The InChIKey is GXALODOJWYOXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2S/c10-9-3-5-1-7(12)6(4-11)2-8(5)13-9/h1-3H,12H2.
What are the key properties of 5-amino-2-chloro-1-benzothiophene-6-carbonitrile?
5-amino-2-chloro-1-benzothiophene-6-carbonitrile has a molecular weight of 208.67 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 131033920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).