2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C12H15FN2S — CID 166533391

IUPAC2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)C1c2c(sc(N)c2C#N)CCC1F
InChIInChI=1S/C12H15FN2S/c1-6(2)10-8(13)3-4-9-11(10)7(5-14)12(15)16-9/h6,8,10H,3-4,15H2,1-2H3
InChIKeyXUZSLBZPMBWSCT-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.23
Rot. Bonds1

About 2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 166533391) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID166533391
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)C1c2c(sc(N)c2C#N)CCC1F
InChIInChI=1S/C12H15FN2S/c1-6(2)10-8(13)3-4-9-11(10)7(5-14)12(15)16-9/h6,8,10H,3-4,15H2,1-2H3
InChIKeyXUZSLBZPMBWSCT-UHFFFAOYSA-N
XLogP3.23
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 166533391) is 2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)C1c2c(sc(N)c2C#N)CCC1F.
What is the InChIKey of 2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is XUZSLBZPMBWSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-6(2)10-8(13)3-4-9-11(10)7(5-14)12(15)16-9/h6,8,10H,3-4,15H2,1-2H3.
What are the key properties of 2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 238.33 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-4-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166533391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).