1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one

C21H24N2O2S — CID 7224412

IUPAC1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
SMILESCCOc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3ccccc32)cc1
InChIInChI=1S/C21H24N2O2S/c1-5-25-16-12-10-15(11-13-16)23-18-9-7-6-8-17(18)22-20(23)26-14-19(24)21(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyGLBWCWLEURCHRW-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.13
Rot. Bonds6

About 1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one

1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one (PubChem CID 7224412) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
PubChem CID7224412
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
SMILESCCOc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3ccccc32)cc1
InChIInChI=1S/C21H24N2O2S/c1-5-25-16-12-10-15(11-13-16)23-18-9-7-6-8-17(18)22-20(23)26-14-19(24)21(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyGLBWCWLEURCHRW-UHFFFAOYSA-N
XLogP5.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689209
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate
CID 27720476
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7224396
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 5157936
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 55390499
1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2732817
1-(4-ethoxyphenyl)benzimidazol-2-amine
CID 43148828
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 5220329
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
CID 2595210
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2118898
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 94380192

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one (CID 7224412) is 1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one is CCOc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3ccccc32)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one?
The InChIKey is GLBWCWLEURCHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-5-25-16-12-10-15(11-13-16)23-18-9-7-6-8-17(18)22-20(23)26-14-19(24)21(2,3)4/h6-13H,5,14H2,1-4H3.
What are the key properties of 1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one?
1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 368.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 7224412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).