3-amino-7-methyl-1-benzothiophene-6-carbonitrile

C10H8N2S — CID 130803323

IUPAC3-amino-7-methyl-1-benzothiophene-6-carbonitrile
SMILESCc1c(C#N)ccc2c(N)csc12
InChIInChI=1S/C10H8N2S/c1-6-7(4-11)2-3-8-9(12)5-13-10(6)8/h2-3,5H,12H2,1H3
InChIKeyQTOUYBXPOZPQJO-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.66
Rot. Bonds

About 3-amino-7-methyl-1-benzothiophene-6-carbonitrile

3-amino-7-methyl-1-benzothiophene-6-carbonitrile (PubChem CID 130803323) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-amino-7-methyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name3-amino-7-methyl-1-benzothiophene-6-carbonitrile
PubChem CID130803323
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name3-amino-7-methyl-1-benzothiophene-6-carbonitrile
SMILESCc1c(C#N)ccc2c(N)csc12
InChIInChI=1S/C10H8N2S/c1-6-7(4-11)2-3-8-9(12)5-13-10(6)8/h2-3,5H,12H2,1H3
InChIKeyQTOUYBXPOZPQJO-UHFFFAOYSA-N
XLogP2.66
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-7-methyl-1-benzothiophen-6-ol
CID 131096676
3-amino-1-benzothiophene-4,7-dicarbonitrile
CID 130817005
4-amino-3-methyl-1-benzothiophene-7-carbonitrile
CID 131119383
3-amino-6-methyl-1-benzothiophene-7-thiol
CID 130951763
7-amino-4-methyl-1-benzothiophene-3-carbonitrile
CID 130914465
3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 131033904
3-amino-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130839642
7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile
CID 131080388
4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile
CID 130884910
3-amino-7-methoxy-1-benzothiophen-6-ol
CID 130821156
7-methyl-1,2-benzothiazole-6-carbonitrile
CID 130064190
3-methylbenzene-1,2,4-tricarbonitrile
CID 54234334

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 3-amino-7-methyl-1-benzothiophene-6-carbonitrile (CID 130803323) is 3-amino-7-methyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 3-amino-7-methyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 3-amino-7-methyl-1-benzothiophene-6-carbonitrile is Cc1c(C#N)ccc2c(N)csc12.
What is the InChIKey of 3-amino-7-methyl-1-benzothiophene-6-carbonitrile?
The InChIKey is QTOUYBXPOZPQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c1-6-7(4-11)2-3-8-9(12)5-13-10(6)8/h2-3,5H,12H2,1H3.
What are the key properties of 3-amino-7-methyl-1-benzothiophene-6-carbonitrile?
3-amino-7-methyl-1-benzothiophene-6-carbonitrile has a molecular weight of 188.25 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-methyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130803323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).