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

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

Launch Full Analysis

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).