5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile

C10H8N2OS — CID 131059874

IUPAC5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(N)cc(CO)c2sccc12
InChIInChI=1S/C10H8N2OS/c11-4-8-7-1-2-14-10(7)6(5-13)3-9(8)12/h1-3,13H,5,12H2
InChIKeyVVEZXKBDKGLECS-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.85
Rot. Bonds1

About 5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile

5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile (PubChem CID 131059874) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
PubChem CID131059874
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(N)cc(CO)c2sccc12
InChIInChI=1S/C10H8N2OS/c11-4-8-7-1-2-14-10(7)6(5-13)3-9(8)12/h1-3,13H,5,12H2
InChIKeyVVEZXKBDKGLECS-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

7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile
CID 130961053
5-amino-7-hydroxy-1-benzothiophene-4-carbonitrile
CID 131080368
7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 131053969
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130884788
7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 162352285
6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
4-amino-6-hydroxy-1-benzothiophene-7-carbonitrile
CID 130883199
2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile
CID 130821249
(6-amino-7-methylsulfanyl-1-benzothiophen-4-yl)methanol
CID 130987910
[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol
CID 130803466
7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol
CID 131196046
(4-amino-7-methyl-1-benzothiophen-5-yl)methanol
CID 130956430

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile?
The IUPAC name of 5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile (CID 131059874) is 5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile is N#Cc1c(N)cc(CO)c2sccc12.
What is the InChIKey of 5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile?
The InChIKey is VVEZXKBDKGLECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c11-4-8-7-1-2-14-10(7)6(5-13)3-9(8)12/h1-3,13H,5,12H2.
What are the key properties of 5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile?
5-amino-7-(hydroxymethyl)-1-benzothiophene-4-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 5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 131059874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).