4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile

C20H20ClN3O3S — CID 74596064

IUPAC4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile
SMILESCOCCn1c(SCC(O)COc2ccc(C#N)cc2)nc2cc(Cl)ccc21
InChIInChI=1S/C20H20ClN3O3S/c1-26-9-8-24-19-7-4-15(21)10-18(19)23-20(24)28-13-16(25)12-27-17-5-2-14(11-22)3-6-17/h2-7,10,16,25H,8-9,12-13H2,1H3
InChIKeyLDFBSEBIAMWNOO-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.74
Rot. Bonds9

About 4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile

4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile (PubChem CID 74596064) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile
PubChem CID74596064
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile
SMILESCOCCn1c(SCC(O)COc2ccc(C#N)cc2)nc2cc(Cl)ccc21
InChIInChI=1S/C20H20ClN3O3S/c1-26-9-8-24-19-7-4-15(21)10-18(19)23-20(24)28-13-16(25)12-27-17-5-2-14(11-22)3-6-17/h2-7,10,16,25H,8-9,12-13H2,1H3
InChIKeyLDFBSEBIAMWNOO-UHFFFAOYSA-N
XLogP3.74
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 51645158
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 46672821
4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 94184578
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 46806440
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 51174297
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7829532
4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 17448914
3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile
CID 55359205
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 36610115
4-[2-hydroxy-3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 43018961
2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2942760
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51236228

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile (CID 74596064) is 4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile is COCCn1c(SCC(O)COc2ccc(C#N)cc2)nc2cc(Cl)ccc21.
What is the InChIKey of 4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile?
The InChIKey is LDFBSEBIAMWNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-26-9-8-24-19-7-4-15(21)10-18(19)23-20(24)28-13-16(25)12-27-17-5-2-14(11-22)3-6-17/h2-7,10,16,25H,8-9,12-13H2,1H3.
What are the key properties of 4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile?
4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile has a molecular weight of 417.92 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 74596064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).