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

C10H7ClN2S — CID 131033901

IUPAC2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(Cl)ccc2sc(N)cc12
InChIInChI=1S/C10H7ClN2S/c11-8-1-2-9-7(5-10(13)14-9)6(8)3-4-12/h1-2,5H,3,13H2
InChIKeyPHSAGYYPHDLLFF-UHFFFAOYSA-N
MW222.70 g/mol
LogP3.20
Rot. Bonds1

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

2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile (PubChem CID 131033901) has the molecular formula C10H7ClN2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile
PubChem CID131033901
Molecular FormulaC10H7ClN2S
Molecular Weight222.70 g/mol
Exact Mass222.00
IUPAC Name2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(Cl)ccc2sc(N)cc12
InChIInChI=1S/C10H7ClN2S/c11-8-1-2-9-7(5-10(13)14-9)6(8)3-4-12/h1-2,5H,3,13H2
InChIKeyPHSAGYYPHDLLFF-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

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Related Compounds

2-amino-5-chloro-1-benzothiophen-4-ol
CID 130956293
2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile
CID 131096751
2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
CID 130839609
thieno[3,2-e][1]benzothiole-2,7-diamine
CID 69036958
6-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021926
2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile
CID 130866031
2-(5-methyl-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130827079
(5-chloro-2-iodo-1-benzothiophen-4-yl)methanol
CID 131031157
2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile
CID 130898438
2-(6-amino-2-bromo-1-benzothiophen-3-yl)acetonitrile
CID 131033952
2-(5-chloro-1-benzothiophen-2-yl)acetonitrile
CID 15155567
7-aminothieno[3,2-e][1]benzothiol-2-ol
CID 69035510

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile (CID 131033901) is 2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile is N#CCc1c(Cl)ccc2sc(N)cc12.
What is the InChIKey of 2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is PHSAGYYPHDLLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2S/c11-8-1-2-9-7(5-10(13)14-9)6(8)3-4-12/h1-2,5H,3,13H2.
What are the key properties of 2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile?
2-(2-amino-5-chloro-1-benzothiophen-4-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-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 131033901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).