methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

C18H17N3O3S — CID 1297775

IUPACmethyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C18H17N3O3S/c1-11-7-8-14-15(9-11)21-18(20-14)25-10-16(22)19-13-6-4-3-5-12(13)17(23)24-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyJSNVPUCVSWZZQB-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1297775) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1297775
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C18H17N3O3S/c1-11-7-8-14-15(9-11)21-18(20-14)25-10-16(22)19-13-6-4-3-5-12(13)17(23)24-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyJSNVPUCVSWZZQB-UHFFFAOYSA-N
XLogP3.39
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

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CID 1002773
methyl 2-{[(3H-imidazo[4,5-b]pyridin-2-ylthio)acetyl]amino}benzoate
CID 934900
4-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzoic acid
CID 4992159
2-((2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)methylthio)-1H-benzo[d]imidazole-4-carboxamide
CID 11772312
4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 2119148
methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
CID 2390981
ethyl 2-(3H-benzimidazole-5-carbonylamino)benzoate
CID 2536088
2-[2-(5,6-Dimethyl-1H-benzimidazol-2-ylthio)acetamido]benzoic acid
CID 541459
methyl 2-({[(5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1289833
methyl 4-({[(5-methoxy-1H-benzimidazol-2-yl)thio]acetyl}amino)benzoate
CID 1319573
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 1297775) is methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is JSNVPUCVSWZZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-7-8-14-15(9-11)21-18(20-14)25-10-16(22)19-13-6-4-3-5-12(13)17(23)24-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 355.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1297775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).