7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile

C10H8N2OS — CID 131080388

IUPAC7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(CO)csc2c1N
InChIInChI=1S/C10H8N2OS/c11-3-6-1-2-8-7(4-13)5-14-10(8)9(6)12/h1-2,5,13H,4,12H2
InChIKeyKYPFKOWSERQXSS-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.85
Rot. Bonds1

About 7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile

7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile (PubChem CID 131080388) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile
PubChem CID131080388
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(CO)csc2c1N
InChIInChI=1S/C10H8N2OS/c11-3-6-1-2-8-7(4-13)5-14-10(8)9(6)12/h1-2,5,13H,4,12H2
InChIKeyKYPFKOWSERQXSS-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

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130839642
7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 162352285
7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile
CID 130971755
7-amino-6-formyl-1-benzothiophene-3-carbonitrile
CID 131030799
3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
CID 131014385
3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 131033904
(7-bromo-1-benzothiophen-3-yl)methanol
CID 81142228
3-amino-7-methyl-1-benzothiophene-6-carbonitrile
CID 130803323
(6-fluoro-7-methyl-1-benzothiophen-3-yl)methanol
CID 131197619
3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile
CID 131080417
(7-ethyl-6-methyl-1-benzothiophen-3-yl)methanol
CID 131196624
5-amino-2-(hydroxymethyl)benzonitrile
CID 91883278

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile?
The IUPAC name of 7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile (CID 131080388) is 7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile is N#Cc1ccc2c(CO)csc2c1N.
What is the InChIKey of 7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile?
The InChIKey is KYPFKOWSERQXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c11-3-6-1-2-8-7(4-13)5-14-10(8)9(6)12/h1-2,5,13H,4,12H2.
What are the key properties of 7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile?
7-amino-3-(hydroxymethyl)-1-benzothiophene-6-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 7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 131080388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).