(3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one

C21H24N2O2S — CID 92727560

IUPAC(3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
SMILESCCc1ccc(OCCSc2nc3ccccc3n2[C@H](C)C(C)=O)cc1
InChIInChI=1S/C21H24N2O2S/c1-4-17-9-11-18(12-10-17)25-13-14-26-21-22-19-7-5-6-8-20(19)23(21)15(2)16(3)24/h5-12,15H,4,13-14H2,1-3H3/t15-/m1/s1
InChIKeySQIAWEVBPXXSTK-OAHLLOKOSA-N
MW368.50 g/mol
LogP4.92
Rot. Bonds8

About (3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one

(3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one (PubChem CID 92727560) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
PubChem CID92727560
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
SMILESCCc1ccc(OCCSc2nc3ccccc3n2[C@H](C)C(C)=O)cc1
InChIInChI=1S/C21H24N2O2S/c1-4-17-9-11-18(12-10-17)25-13-14-26-21-22-19-7-5-6-8-20(19)23(21)15(2)16(3)24/h5-12,15H,4,13-14H2,1-3H3/t15-/m1/s1
InChIKeySQIAWEVBPXXSTK-OAHLLOKOSA-N
XLogP4.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
CID 46270284
2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000295
3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid
CID 69319677
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
CID 20770417
1-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethanol
CID 16995352
3-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]butan-2-one
CID 16999333
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2856865
3-(2-benzylbenzimidazol-1-yl)butan-2-one
CID 16995648

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one?
The IUPAC name of (3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one (CID 92727560) is (3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one.
What is the SMILES notation for (3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one?
The canonical SMILES for (3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one is CCc1ccc(OCCSc2nc3ccccc3n2[C@H](C)C(C)=O)cc1.
What is the InChIKey of (3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one?
The InChIKey is SQIAWEVBPXXSTK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-4-17-9-11-18(12-10-17)25-13-14-26-21-22-19-7-5-6-8-20(19)23(21)15(2)16(3)24/h5-12,15H,4,13-14H2,1-3H3/t15-/m1/s1.
What are the key properties of (3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one?
(3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one has a molecular weight of 368.50 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one is sourced from PubChem (CID 92727560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).