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

C10H11FN2S — CID 166533467

IUPAC2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC1CCC(F)c2sc(N)c(C#N)c21
InChIInChI=1S/C10H11FN2S/c1-5-2-3-7(11)9-8(5)6(4-12)10(13)14-9/h5,7H,2-3,13H2,1H3
InChIKeyQJSZUGCLHFUXDO-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.11
Rot. Bonds

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

2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 166533467) has the molecular formula C10H11FN2S and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID166533467
Molecular FormulaC10H11FN2S
Molecular Weight210.28 g/mol
Exact Mass210.06
IUPAC Name2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC1CCC(F)c2sc(N)c(C#N)c21
InChIInChI=1S/C10H11FN2S/c1-5-2-3-7(11)9-8(5)6(4-12)10(13)14-9/h5,7H,2-3,13H2,1H3
InChIKeyQJSZUGCLHFUXDO-UHFFFAOYSA-N
XLogP3.11
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 166533467) is 2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC1CCC(F)c2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is QJSZUGCLHFUXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2S/c1-5-2-3-7(11)9-8(5)6(4-12)10(13)14-9/h5,7H,2-3,13H2,1H3.
What are the key properties of 2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 210.28 g/mol, XLogP of 3.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166533467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).