2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C12H12N2S — CID 162375450

IUPAC2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC#CC1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C12H12N2S/c1-3-12(2)6-4-5-9-10(12)8(7-13)11(14)15-9/h1H,4-6,14H2,2H3
InChIKeyWABJUXIOUUISEB-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.43
Rot. Bonds

About 2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 162375450) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID162375450
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC#CC1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C12H12N2S/c1-3-12(2)6-4-5-9-10(12)8(7-13)11(14)15-9/h1H,4-6,14H2,2H3
InChIKeyWABJUXIOUUISEB-UHFFFAOYSA-N
XLogP2.43
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 162375450) is 2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C#CC1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is WABJUXIOUUISEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-3-12(2)6-4-5-9-10(12)8(7-13)11(14)15-9/h1H,4-6,14H2,2H3.
What are the key properties of 2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 216.31 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162375450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).