ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate

C21H23N3O3S — CID 3870562

IUPACethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2n1CC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C21H23N3O3S/c1-4-27-20(26)13-28-21-23-16-7-5-6-8-18(16)24(21)12-19(25)22-17-11-14(2)9-10-15(17)3/h5-11H,4,12-13H2,1-3H3,(H,22,25)
InChIKeyXDNAGPQODXKCSS-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.95
Rot. Bonds7

About ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate

ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate (PubChem CID 3870562) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate
PubChem CID3870562
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2n1CC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C21H23N3O3S/c1-4-27-20(26)13-28-21-23-16-7-5-6-8-18(16)24(21)12-19(25)22-17-11-14(2)9-10-15(17)3/h5-11H,4,12-13H2,1-3H3,(H,22,25)
InChIKeyXDNAGPQODXKCSS-UHFFFAOYSA-N
XLogP3.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-dimethylphenyl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 17031795
N-(2,4-dimethylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224679
N-(5-chloro-2-methylphenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171471
N-(2,5-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1162800
2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 17032461
N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide
CID 17031125
N-(2,5-dimethylphenyl)-2-[2-(naphthalen-1-yloxymethyl)benzimidazol-1-yl]acetamide
CID 17032273
N-[1-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17029665
N-(3,5-dimethoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347508
[2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267850
2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 46347596
2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 25330591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate (CID 3870562) is ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2ccccc2n1CC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate?
The InChIKey is XDNAGPQODXKCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-27-20(26)13-28-21-23-16-7-5-6-8-18(16)24(21)12-19(25)22-17-11-14(2)9-10-15(17)3/h5-11H,4,12-13H2,1-3H3,(H,22,25).
What are the key properties of ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate?
ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate has a molecular weight of 397.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 3870562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).