3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile

C13H8ClN3S — CID 70457359

IUPAC3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(Cl)c(Cc3ncc[nH]3)sc2c1
InChIInChI=1S/C13H8ClN3S/c14-13-9-2-1-8(7-15)5-10(9)18-11(13)6-12-16-3-4-17-12/h1-5H,6H2,(H,16,17)
InChIKeyVLTZWRPZEASWSF-UHFFFAOYSA-N
MW273.75 g/mol
LogP3.74
Rot. Bonds2

About 3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile

3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile (PubChem CID 70457359) has the molecular formula C13H8ClN3S and a molecular weight of 273.75 g/mol. Its IUPAC name is 3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile
PubChem CID70457359
Molecular FormulaC13H8ClN3S
Molecular Weight273.75 g/mol
Exact Mass273.01
IUPAC Name3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(Cl)c(Cc3ncc[nH]3)sc2c1
InChIInChI=1S/C13H8ClN3S/c14-13-9-2-1-8(7-15)5-10(9)18-11(13)6-12-16-3-4-17-12/h1-5H,6H2,(H,16,17)
InChIKeyVLTZWRPZEASWSF-UHFFFAOYSA-N
XLogP3.74
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile?
The IUPAC name of 3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile (CID 70457359) is 3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile is N#Cc1ccc2c(Cl)c(Cc3ncc[nH]3)sc2c1.
What is the InChIKey of 3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile?
The InChIKey is VLTZWRPZEASWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3S/c14-13-9-2-1-8(7-15)5-10(9)18-11(13)6-12-16-3-4-17-12/h1-5H,6H2,(H,16,17).
What are the key properties of 3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile?
3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile has a molecular weight of 273.75 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 70457359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).