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

C19H19N3O4S — CID 1289833

IUPACmethyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccccc3C(=O)OC)[nH]c2c1
InChIInChI=1S/C19H19N3O4S/c1-3-26-12-8-9-15-16(10-12)22-19(21-15)27-11-17(23)20-14-7-5-4-6-13(14)18(24)25-2/h4-10H,3,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyNOTMKVYROJWYEQ-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.48
Rot. Bonds7

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

methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1289833) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1289833
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccccc3C(=O)OC)[nH]c2c1
InChIInChI=1S/C19H19N3O4S/c1-3-26-12-8-9-15-16(10-12)22-19(21-15)27-11-17(23)20-14-7-5-4-6-13(14)18(24)25-2/h4-10H,3,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyNOTMKVYROJWYEQ-UHFFFAOYSA-N
XLogP3.48
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 1289833) is methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is CCOc1ccc2nc(SCC(=O)Nc3ccccc3C(=O)OC)[nH]c2c1.
What is the InChIKey of methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is NOTMKVYROJWYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-26-12-8-9-15-16(10-12)22-19(21-15)27-11-17(23)20-14-7-5-4-6-13(14)18(24)25-2/h4-10H,3,11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 385.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1289833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).