2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone

C21H24N2O3S — CID 3124397

IUPAC2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
SMILESCCCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C21H24N2O3S/c1-4-5-12-23-17-9-7-6-8-16(17)22-21(23)27-14-18(24)15-10-11-19(25-2)20(13-15)26-3/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyOKDYAWYXHDKUED-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.83
Rot. Bonds9

About 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone

2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 3124397) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID3124397
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
SMILESCCCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C21H24N2O3S/c1-4-5-12-23-17-9-7-6-8-16(17)22-21(23)27-14-18(24)15-10-11-19(25-2)20(13-15)26-3/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyOKDYAWYXHDKUED-UHFFFAOYSA-N
XLogP4.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4267164
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
CID 163332838
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
N-[3-(1-butylbenzimidazol-2-yl)propyl]-3,4-dimethoxybenzamide
CID 4688660
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 17009937
3,4-dimethoxy-N-[1-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 17009941
N-[2-(1-hexylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 16976831
1-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 16505786
3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983788
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
1-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4883677
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 4793899

Frequently Asked Questions

What is the IUPAC name of 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone (CID 3124397) is 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone is CCCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is OKDYAWYXHDKUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-4-5-12-23-17-9-7-6-8-16(17)22-21(23)27-14-18(24)15-10-11-19(25-2)20(13-15)26-3/h6-11,13H,4-5,12,14H2,1-3H3.
What are the key properties of 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 384.50 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 3124397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).