2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile

C11H10N2S — CID 131034378

IUPAC2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile
SMILESCc1cc2cc(N)c(CC#N)cc2s1
InChIInChI=1S/C11H10N2S/c1-7-4-9-5-10(13)8(2-3-12)6-11(9)14-7/h4-6H,2,13H2,1H3
InChIKeyVAJJCHJJJUERSL-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.86
Rot. Bonds1

About 2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile

2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile (PubChem CID 131034378) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile
PubChem CID131034378
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile
SMILESCc1cc2cc(N)c(CC#N)cc2s1
InChIInChI=1S/C11H10N2S/c1-7-4-9-5-10(13)8(2-3-12)6-11(9)14-7/h4-6H,2,13H2,1H3
InChIKeyVAJJCHJJJUERSL-UHFFFAOYSA-N
XLogP2.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile?
The IUPAC name of 2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile (CID 131034378) is 2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile.
What is the SMILES notation for 2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile?
The canonical SMILES for 2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile is Cc1cc2cc(N)c(CC#N)cc2s1.
What is the InChIKey of 2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile?
The InChIKey is VAJJCHJJJUERSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-7-4-9-5-10(13)8(2-3-12)6-11(9)14-7/h4-6H,2,13H2,1H3.
What are the key properties of 2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile?
2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile has a molecular weight of 202.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile is sourced from PubChem (CID 131034378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).