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

C17H15N3O3S — CID 935304

IUPACmethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15N3O3S/c1-23-16(22)11-6-2-3-7-12(11)18-15(21)10-24-17-19-13-8-4-5-9-14(13)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeySCEBBGSXNAEZPW-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.08
Rot. Bonds5

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

methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 935304) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
PubChem CID935304
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Namemethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15N3O3S/c1-23-16(22)11-6-2-3-7-12(11)18-15(21)10-24-17-19-13-8-4-5-9-14(13)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeySCEBBGSXNAEZPW-UHFFFAOYSA-N
XLogP3.08
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate (CID 935304) is methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is SCEBBGSXNAEZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-23-16(22)11-6-2-3-7-12(11)18-15(21)10-24-17-19-13-8-4-5-9-14(13)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 341.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 935304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).