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

C9H10N2S — CID 66883526

IUPAC2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile
SMILESN#CC1CCc2cc(N)sc2C1
InChIInChI=1S/C9H10N2S/c10-5-6-1-2-7-4-9(11)12-8(7)3-6/h4,6H,1-3,11H2
InChIKeyKEMNQYOUTPPAGR-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.96
Rot. Bonds

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

2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile (PubChem CID 66883526) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile
PubChem CID66883526
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile
SMILESN#CC1CCc2cc(N)sc2C1
InChIInChI=1S/C9H10N2S/c10-5-6-1-2-7-4-9(11)12-8(7)3-6/h4,6H,1-3,11H2
InChIKeyKEMNQYOUTPPAGR-UHFFFAOYSA-N
XLogP1.96
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile (CID 66883526) is 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile is N#CC1CCc2cc(N)sc2C1.
What is the InChIKey of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile?
The InChIKey is KEMNQYOUTPPAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c10-5-6-1-2-7-4-9(11)12-8(7)3-6/h4,6H,1-3,11H2.
What are the key properties of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile?
2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile has a molecular weight of 178.26 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 66883526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).