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

C15H14N2S — CID 620210

IUPAC2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c1C(c1ccccc1)CCC2
InChIInChI=1S/C15H14N2S/c16-9-12-14-11(10-5-2-1-3-6-10)7-4-8-13(14)18-15(12)17/h1-3,5-6,11H,4,7-8,17H2
InChIKeyHLHFNGDRUIGATI-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.67
Rot. Bonds1

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

2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 620210) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID620210
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c1C(c1ccccc1)CCC2
InChIInChI=1S/C15H14N2S/c16-9-12-14-11(10-5-2-1-3-6-10)7-4-8-13(14)18-15(12)17/h1-3,5-6,11H,4,7-8,17H2
InChIKeyHLHFNGDRUIGATI-UHFFFAOYSA-N
XLogP3.67
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 620210) is 2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c1C(c1ccccc1)CCC2.
What is the InChIKey of 2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is HLHFNGDRUIGATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c16-9-12-14-11(10-5-2-1-3-6-10)7-4-8-13(14)18-15(12)17/h1-3,5-6,11H,4,7-8,17H2.
What are the key properties of 2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 254.36 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 620210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).