3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile

C10H8N2OS — CID 131033904

IUPAC3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cc(CO)cc2c(N)csc12
InChIInChI=1S/C10H8N2OS/c11-3-7-1-6(4-13)2-8-9(12)5-14-10(7)8/h1-2,5,13H,4,12H2
InChIKeyGUAZGCGXDNGKDA-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.85
Rot. Bonds1

About 3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile

3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile (PubChem CID 131033904) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
PubChem CID131033904
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cc(CO)cc2c(N)csc12
InChIInChI=1S/C10H8N2OS/c11-3-7-1-6(4-13)2-8-9(12)5-14-10(7)8/h1-2,5,13H,4,12H2
InChIKeyGUAZGCGXDNGKDA-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The IUPAC name of 3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile (CID 131033904) is 3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile is N#Cc1cc(CO)cc2c(N)csc12.
What is the InChIKey of 3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The InChIKey is GUAZGCGXDNGKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c11-3-7-1-6(4-13)2-8-9(12)5-14-10(7)8/h1-2,5,13H,4,12H2.
What are the key properties of 3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile has a molecular weight of 204.25 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 131033904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).