2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile

C10H7ClN2S — CID 130866031

IUPAC2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1c(Cl)cc2sccc2c1N
InChIInChI=1S/C10H7ClN2S/c11-8-5-9-7(2-4-14-9)10(13)6(8)1-3-12/h2,4-5H,1,13H2
InChIKeySXNLSKVEMPVRCE-UHFFFAOYSA-N
MW222.70 g/mol
LogP3.20
Rot. Bonds1

About 2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile

2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile (PubChem CID 130866031) has the molecular formula C10H7ClN2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile
PubChem CID130866031
Molecular FormulaC10H7ClN2S
Molecular Weight222.70 g/mol
Exact Mass222.00
IUPAC Name2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1c(Cl)cc2sccc2c1N
InChIInChI=1S/C10H7ClN2S/c11-8-5-9-7(2-4-14-9)10(13)6(8)1-3-12/h2,4-5H,1,13H2
InChIKeySXNLSKVEMPVRCE-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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

2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile
CID 131033805
2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile
CID 131076509
2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130956721
4-bromo-6-chloro-1-benzothiophene-5-carbonitrile
CID 130885303
6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130870492
[4-amino-5-(chloromethyl)-1-benzothiophen-6-yl]methanol
CID 130803320
2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile
CID 131033901
4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 131060039
6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 130961222
6-amino-4-chloro-1-benzothiophene-5-carbonitrile
CID 130792174
4,5,6-trichloro-1-benzothiophene
CID 91440805
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile?
The IUPAC name of 2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile (CID 130866031) is 2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile.
What is the SMILES notation for 2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile?
The canonical SMILES for 2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile is N#CCc1c(Cl)cc2sccc2c1N.
What is the InChIKey of 2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile?
The InChIKey is SXNLSKVEMPVRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2S/c11-8-5-9-7(2-4-14-9)10(13)6(8)1-3-12/h2,4-5H,1,13H2.
What are the key properties of 2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile?
2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile has a molecular weight of 222.70 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile is sourced from PubChem (CID 130866031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).