6-amino-4-chloro-1-benzothiophene-5-carbonitrile

C9H5ClN2S — CID 130792174

IUPAC6-amino-4-chloro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1c(N)cc2sccc2c1Cl
InChIInChI=1S/C9H5ClN2S/c10-9-5-1-2-13-8(5)3-7(12)6(9)4-11/h1-3H,12H2
InChIKeyIUFCJTSHRGLBCD-UHFFFAOYSA-N
MW208.67 g/mol
LogP3.01
Rot. Bonds

About 6-amino-4-chloro-1-benzothiophene-5-carbonitrile

6-amino-4-chloro-1-benzothiophene-5-carbonitrile (PubChem CID 130792174) has the molecular formula C9H5ClN2S and a molecular weight of 208.67 g/mol. Its IUPAC name is 6-amino-4-chloro-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-chloro-1-benzothiophene-5-carbonitrile
PubChem CID130792174
Molecular FormulaC9H5ClN2S
Molecular Weight208.67 g/mol
Exact Mass207.99
IUPAC Name6-amino-4-chloro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1c(N)cc2sccc2c1Cl
InChIInChI=1S/C9H5ClN2S/c10-9-5-1-2-13-8(5)3-7(12)6(9)4-11/h1-3H,12H2
InChIKeyIUFCJTSHRGLBCD-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'}

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Related Compounds

6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 130961222
4-bromo-6-chloro-1-benzothiophene-5-carbonitrile
CID 130885303
6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130870492
4-bromo-5-chloro-1-benzothiophen-6-amine
CID 130925603
6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 131060039
4-amino-6-formyl-1-benzothiophene-5-carbonitrile
CID 131098337
5-amino-7-hydroxy-1-benzothiophene-4-carbonitrile
CID 131080368
4,5,6-trichloro-1-benzothiophene
CID 91440805
2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile
CID 131033805
7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 131053969
2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile
CID 130866031

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-chloro-1-benzothiophene-5-carbonitrile?
The IUPAC name of 6-amino-4-chloro-1-benzothiophene-5-carbonitrile (CID 130792174) is 6-amino-4-chloro-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 6-amino-4-chloro-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 6-amino-4-chloro-1-benzothiophene-5-carbonitrile is N#Cc1c(N)cc2sccc2c1Cl.
What is the InChIKey of 6-amino-4-chloro-1-benzothiophene-5-carbonitrile?
The InChIKey is IUFCJTSHRGLBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2S/c10-9-5-1-2-13-8(5)3-7(12)6(9)4-11/h1-3H,12H2.
What are the key properties of 6-amino-4-chloro-1-benzothiophene-5-carbonitrile?
6-amino-4-chloro-1-benzothiophene-5-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 6-amino-4-chloro-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130792174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).