3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile

C12H11FN2S — CID 135380479

IUPAC3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile
SMILESCc1cc(F)cc2c(CCN)c(C#N)sc12
InChIInChI=1S/C12H11FN2S/c1-7-4-8(13)5-10-9(2-3-14)11(6-15)16-12(7)10/h4-5H,2-3,14H2,1H3
InChIKeyOYNDEHLNZODGFH-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.72
Rot. Bonds2

About 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile

3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile (PubChem CID 135380479) has the molecular formula C12H11FN2S and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile
PubChem CID135380479
Molecular FormulaC12H11FN2S
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile
SMILESCc1cc(F)cc2c(CCN)c(C#N)sc12
InChIInChI=1S/C12H11FN2S/c1-7-4-8(13)5-10-9(2-3-14)11(6-15)16-12(7)10/h4-5H,2-3,14H2,1H3
InChIKeyOYNDEHLNZODGFH-UHFFFAOYSA-N
XLogP2.72
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile (CID 135380479) is 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile is Cc1cc(F)cc2c(CCN)c(C#N)sc12.
What is the InChIKey of 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile?
The InChIKey is OYNDEHLNZODGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S/c1-7-4-8(13)5-10-9(2-3-14)11(6-15)16-12(7)10/h4-5H,2-3,14H2,1H3.
What are the key properties of 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile?
3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 135380479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).