methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate

C18H17N3O3S — CID 2390981

IUPACmethyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-17(23)13-8-6-12(7-9-13)10-19-16(22)11-25-18-20-14-4-2-3-5-15(14)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21)
InChIKeyFSQDOYYAYUYXCJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.76
Rot. Bonds6

About methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate

methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate (PubChem CID 2390981) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
PubChem CID2390981
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-17(23)13-8-6-12(7-9-13)10-19-16(22)11-25-18-20-14-4-2-3-5-15(14)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21)
InChIKeyFSQDOYYAYUYXCJ-UHFFFAOYSA-N
XLogP2.76
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-{[(3H-imidazo[4,5-b]pyridin-2-ylthio)acetyl]amino}benzoate
CID 934900
methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate
CID 3795763
4-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzoic acid
CID 4992159
2-[2-(5,6-Dimethyl-1H-benzimidazol-2-ylthio)acetamido]benzoic acid
CID 541459
4-(((1H-benzo[d]imidazol-2-yl)thio)methyl)-N-(3-hydroxypropyl)benzamide
CID 1632802
Methyl 4-(1H-benzo[d]imidazol-2-yl)benzoate
CID 2328806
methyl 2-({[(5-nitro-1H-benzimidazol-2-yl)thio]acetyl}amino)benzoate
CID 2946638
methyl 2-{2-[(5-chloro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamido}benzoate
CID 7994969
[2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid
CID 11610095
methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246555
4-((1H-benzo[d]imidazol-2-ylthio)methyl)-N-(2-aminophenyl)benzamide
CID 22478843
2-[2-[(2-Methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69457082

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate (CID 2390981) is methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
The InChIKey is FSQDOYYAYUYXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-17(23)13-8-6-12(7-9-13)10-19-16(22)11-25-18-20-14-4-2-3-5-15(14)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate has a molecular weight of 355.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 2390981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).