2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C11H14N2S — CID 591762

IUPAC2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCC1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C11H14N2S/c1-2-7-3-4-8-9(6-12)11(13)14-10(8)5-7/h7H,2-5,13H2,1H3
InChIKeyUJSSIVVJQQNBCO-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.72
Rot. Bonds1

About 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 591762) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID591762
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCC1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C11H14N2S/c1-2-7-3-4-8-9(6-12)11(13)14-10(8)5-7/h7H,2-5,13H2,1H3
InChIKeyUJSSIVVJQQNBCO-UHFFFAOYSA-N
XLogP2.72
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 78382
2-Amino-4,4-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 79841256
2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile
CID 601417
2-Amino-3-cyano-4-methyl-5-phenylthiophene
CID 308248
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591744
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 591807
2-amino-4H,5H,6H,7H,8H-cyclohepta(b)thiophene-3-carbonitrile
CID 605976
2-Amino-4,5-dimethyl-thiophene-3-carbonitrile
CID 290236
2-amino-4H,5H,6H-cyclopenta(b)thiophene-3-carbonitrile
CID 258182
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 616417
2-Amino-5-methyl-4-(4-propylphenyl)thiophene-3-carbonitrile
CID 672396
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile
CID 2887397

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 591762) is 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCC1CCc2c(sc(N)c2C#N)C1.
What is the InChIKey of 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is UJSSIVVJQQNBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-2-7-3-4-8-9(6-12)11(13)14-10(8)5-7/h7H,2-5,13H2,1H3.
What are the key properties of 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 206.31 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 591762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).