2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile

C10H8N2OS — CID 130821249

IUPAC2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1cc(N)c2sccc2c1O
InChIInChI=1S/C10H8N2OS/c11-3-1-6-5-8(12)10-7(9(6)13)2-4-14-10/h2,4-5,13H,1,12H2
InChIKeyMCTFEJAMLULWHT-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.26
Rot. Bonds1

About 2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile

2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile (PubChem CID 130821249) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile
PubChem CID130821249
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1cc(N)c2sccc2c1O
InChIInChI=1S/C10H8N2OS/c11-3-1-6-5-8(12)10-7(9(6)13)2-4-14-10/h2,4-5,13H,1,12H2
InChIKeyMCTFEJAMLULWHT-UHFFFAOYSA-N
XLogP2.26
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 131053969
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
7-amino-5-sulfanyl-1-benzothiophen-4-ol
CID 130792503
5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131059874
4-amino-6-hydroxy-1-benzothiophene-7-carbonitrile
CID 130883199
5-amino-7-hydroxy-1-benzothiophene-4-carbonitrile
CID 131080368
2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile
CID 131033805
2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 130956532
2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
CID 130878445
5-ethyl-4-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130913439
6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130884788

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile?
The IUPAC name of 2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile (CID 130821249) is 2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile.
What is the SMILES notation for 2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile?
The canonical SMILES for 2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile is N#CCc1cc(N)c2sccc2c1O.
What is the InChIKey of 2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile?
The InChIKey is MCTFEJAMLULWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c11-3-1-6-5-8(12)10-7(9(6)13)2-4-14-10/h2,4-5,13H,1,12H2.
What are the key properties of 2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile?
2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile is sourced from PubChem (CID 130821249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).