2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C14H20N2S — CID 591807

IUPAC2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCC(C)(C)C1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C14H20N2S/c1-4-14(2,3)9-5-6-10-11(8-15)13(16)17-12(10)7-9/h9H,4-7,16H2,1-3H3
InChIKeyKWZDWUOSGNGFOU-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.74
Rot. Bonds2

About 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 591807) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID591807
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCC(C)(C)C1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C14H20N2S/c1-4-14(2,3)9-5-6-10-11(8-15)13(16)17-12(10)7-9/h9H,4-7,16H2,1-3H3
InChIKeyKWZDWUOSGNGFOU-UHFFFAOYSA-N
XLogP3.74
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 591807) is 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCC(C)(C)C1CCc2c(sc(N)c2C#N)C1.
What is the InChIKey of 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is KWZDWUOSGNGFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-4-14(2,3)9-5-6-10-11(8-15)13(16)17-12(10)7-9/h9H,4-7,16H2,1-3H3.
What are the key properties of 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 248.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 591807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).