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

C12H12ClFN2S — CID 135380478

IUPAC3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride
SMILESCc1cc(F)cc2c(CCN)c(C#N)sc12.Cl
InChIInChI=1S/C12H11FN2S.ClH/c1-7-4-8(13)5-10-9(2-3-14)11(6-15)16-12(7)10;/h4-5H,2-3,14H2,1H3;1H
InChIKeySXCQRKRTSADZMW-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.14
Rot. Bonds2

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

3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride (PubChem CID 135380478) has the molecular formula C12H12ClFN2S and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride
PubChem CID135380478
Molecular FormulaC12H12ClFN2S
Molecular Weight270.76 g/mol
Exact Mass270.04
IUPAC Name3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride
SMILESCc1cc(F)cc2c(CCN)c(C#N)sc12.Cl
InChIInChI=1S/C12H11FN2S.ClH/c1-7-4-8(13)5-10-9(2-3-14)11(6-15)16-12(7)10;/h4-5H,2-3,14H2,1H3;1H
InChIKeySXCQRKRTSADZMW-UHFFFAOYSA-N
XLogP3.14
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.14
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;hydrochloride?
The IUPAC name of 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride (CID 135380478) is 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride.
What is the SMILES notation for 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride?
The canonical SMILES for 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride is Cc1cc(F)cc2c(CCN)c(C#N)sc12.Cl.
What is the InChIKey of 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride?
The InChIKey is SXCQRKRTSADZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S.ClH/c1-7-4-8(13)5-10-9(2-3-14)11(6-15)16-12(7)10;/h4-5H,2-3,14H2,1H3;1H.
What are the key properties of 3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride?
3-(2-aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile;hydrochloride has a molecular weight of 270.76 g/mol, XLogP of 3.14, 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;hydrochloride is sourced from PubChem (CID 135380478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).