3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one

C20H22N2O3S — CID 46270284

IUPAC3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
SMILESCOc1cccc(OCCSc2nc3ccccc3n2C(C)C(C)=O)c1
InChIInChI=1S/C20H22N2O3S/c1-14(15(2)23)22-19-10-5-4-9-18(19)21-20(22)26-12-11-25-17-8-6-7-16(13-17)24-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyBTIZQSIZOSLKMP-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.37
Rot. Bonds8

About 3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one

3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one (PubChem CID 46270284) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
PubChem CID46270284
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
SMILESCOc1cccc(OCCSc2nc3ccccc3n2C(C)C(C)=O)c1
InChIInChI=1S/C20H22N2O3S/c1-14(15(2)23)22-19-10-5-4-9-18(19)21-20(22)26-12-11-25-17-8-6-7-16(13-17)24-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyBTIZQSIZOSLKMP-UHFFFAOYSA-N
XLogP4.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
CID 92727560
2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 17027979
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968167
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid
CID 69319677
1-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethanol
CID 16995356
1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
CID 20770417
3-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]butan-2-one
CID 16999333
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
N-[1-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970219
N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028049

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one?
The IUPAC name of 3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one (CID 46270284) is 3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one.
What is the SMILES notation for 3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one?
The canonical SMILES for 3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one is COc1cccc(OCCSc2nc3ccccc3n2C(C)C(C)=O)c1.
What is the InChIKey of 3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one?
The InChIKey is BTIZQSIZOSLKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14(15(2)23)22-19-10-5-4-9-18(19)21-20(22)26-12-11-25-17-8-6-7-16(13-17)24-3/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of 3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one?
3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one has a molecular weight of 370.47 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one is sourced from PubChem (CID 46270284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).