4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile

C9H6N2OS — CID 130884910

IUPAC4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile
SMILESN#Cc1ccc(N)c2c(O)csc12
InChIInChI=1S/C9H6N2OS/c10-3-5-1-2-6(11)8-7(12)4-13-9(5)8/h1-2,4,12H,11H2
InChIKeySSSQFBLSBLZNBM-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.06
Rot. Bonds

About 4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile

4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile (PubChem CID 130884910) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is 4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile
PubChem CID130884910
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile
SMILESN#Cc1ccc(N)c2c(O)csc12
InChIInChI=1S/C9H6N2OS/c10-3-5-1-2-6(11)8-7(12)4-13-9(5)8/h1-2,4,12H,11H2
InChIKeySSSQFBLSBLZNBM-UHFFFAOYSA-N
XLogP2.06
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-methyl-1-benzothiophene-7-carbonitrile
CID 131119383
3-amino-1-benzothiophene-4,7-dicarbonitrile
CID 130817005
3-amino-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130839642
7-amino-4-methyl-1-benzothiophene-3-carbonitrile
CID 130914465
7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 131145943
1,9-diaminodibenzothiophene-4,6-diol
CID 68825078
3-amino-7-methyl-1-benzothiophene-6-carbonitrile
CID 130803323
4-fluoro-3-methyl-1-benzothiophene-7-carbonitrile
CID 131058049
2,3-diamino-4-hydroxybenzonitrile
CID 171010799
4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
CID 131033923
4-aminothiophene-3-carbonitrile
CID 14618477
4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile
CID 130805967

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile?
The IUPAC name of 4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile (CID 130884910) is 4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile is N#Cc1ccc(N)c2c(O)csc12.
What is the InChIKey of 4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile?
The InChIKey is SSSQFBLSBLZNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c10-3-5-1-2-6(11)8-7(12)4-13-9(5)8/h1-2,4,12H,11H2.
What are the key properties of 4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile?
4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile has a molecular weight of 190.23 g/mol, XLogP of 2.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130884910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).