methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate

C20H21N3O3S — CID 60609912

IUPACmethyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)Cn1c(CSC)nc2ccccc21)c1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-26-20(25)19(14-8-4-3-5-9-14)22-18(24)12-23-16-11-7-6-10-15(16)21-17(23)13-27-2/h3-11,19H,12-13H2,1-2H3,(H,22,24)
InChIKeyQHHJDQDBQNLFBS-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.93
Rot. Bonds7

About methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate

methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate (PubChem CID 60609912) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
PubChem CID60609912
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namemethyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)Cn1c(CSC)nc2ccccc21)c1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-26-20(25)19(14-8-4-3-5-9-14)22-18(24)12-23-16-11-7-6-10-15(16)21-17(23)13-27-2/h3-11,19H,12-13H2,1-2H3,(H,22,24)
InChIKeyQHHJDQDBQNLFBS-UHFFFAOYSA-N
XLogP2.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55439114
N-(2-amino-2-phenylethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119527782
(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
CID 119193827
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119140155
2-[2-(methoxymethyl)benzimidazol-1-yl]-N-(1-phenylethyl)acetamide
CID 17028848
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 41262299
N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-phenylacetamide
CID 36676558
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 24514121
N-methoxy-N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 134015440

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate (CID 60609912) is methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate is COC(=O)C(NC(=O)Cn1c(CSC)nc2ccccc21)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate?
The InChIKey is QHHJDQDBQNLFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-20(25)19(14-8-4-3-5-9-14)22-18(24)12-23-16-11-7-6-10-15(16)21-17(23)13-27-2/h3-11,19H,12-13H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate?
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate has a molecular weight of 383.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 60609912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).