2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C12H15FN2S — CID 166533489

IUPAC2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCC1(F)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C12H15FN2S/c1-2-5-12(13)6-3-4-9-10(12)8(7-14)11(15)16-9/h2-6,15H2,1H3
InChIKeyAGBBUAOJOFJRHN-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.50
Rot. Bonds2

About 2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 166533489) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID166533489
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCC1(F)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C12H15FN2S/c1-2-5-12(13)6-3-4-9-10(12)8(7-14)11(15)16-9/h2-6,15H2,1H3
InChIKeyAGBBUAOJOFJRHN-UHFFFAOYSA-N
XLogP3.50
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.50
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-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591762
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-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 616417
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile
CID 2887397
2-Amino-4-ethyl-5-methyl-3-thiophenecarbonitrile
CID 4611800

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 166533489) is 2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CCCC1(F)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is AGBBUAOJOFJRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-2-5-12(13)6-3-4-9-10(12)8(7-14)11(15)16-9/h2-6,15H2,1H3.
What are the key properties of 2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 238.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166533489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).