methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

C18H17N3O4S — CID 1319573

IUPACmethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1
InChIInChI=1S/C18H17N3O4S/c1-24-13-7-8-14-15(9-13)21-18(20-14)26-10-16(22)19-12-5-3-11(4-6-12)17(23)25-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyRHHPKFJJSZUSNN-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.09
Rot. Bonds6

About methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1319573) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1319573
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Namemethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1
InChIInChI=1S/C18H17N3O4S/c1-24-13-7-8-14-15(9-13)21-18(20-14)26-10-16(22)19-12-5-3-11(4-6-12)17(23)25-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyRHHPKFJJSZUSNN-UHFFFAOYSA-N
XLogP3.09
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 1319573) is methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1.
What is the InChIKey of methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is RHHPKFJJSZUSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-24-13-7-8-14-15(9-13)21-18(20-14)26-10-16(22)19-12-5-3-11(4-6-12)17(23)25-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 371.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1319573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).