3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile

C19H17N3O2S — CID 18163997

IUPAC3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
SMILESCOc1ccccc1C(=O)CSc1nc2ccccc2n1CCC#N
InChIInChI=1S/C19H17N3O2S/c1-24-18-10-5-2-7-14(18)17(23)13-25-19-21-15-8-3-4-9-16(15)22(19)12-6-11-20/h2-5,7-10H,6,12-13H2,1H3
InChIKeyOCIYWWCRSZGWNV-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.93
Rot. Bonds7

About 3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile

3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile (PubChem CID 18163997) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
PubChem CID18163997
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
SMILESCOc1ccccc1C(=O)CSc1nc2ccccc2n1CCC#N
InChIInChI=1S/C19H17N3O2S/c1-24-18-10-5-2-7-14(18)17(23)13-25-19-21-15-8-3-4-9-16(15)22(19)12-6-11-20/h2-5,7-10H,6,12-13H2,1H3
InChIKeyOCIYWWCRSZGWNV-UHFFFAOYSA-N
XLogP3.93
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide
CID 8023338
3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
CID 112777954
methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 4875951
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4267164
3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile
CID 55359205
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 3124397
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630
1-(2-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)ethanone
CID 79755499
3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 112782394
[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate
CID 91667335
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
(2-methoxyphenyl)-(1-propylbenzimidazol-2-yl)methanone
CID 711826

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile (CID 18163997) is 3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile is COc1ccccc1C(=O)CSc1nc2ccccc2n1CCC#N.
What is the InChIKey of 3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
The InChIKey is OCIYWWCRSZGWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-24-18-10-5-2-7-14(18)17(23)13-25-19-21-15-8-3-4-9-16(15)22(19)12-6-11-20/h2-5,7-10H,6,12-13H2,1H3.
What are the key properties of 3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile has a molecular weight of 351.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 18163997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).