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

C19H19N3O4S — CID 2650072

IUPACethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C19H19N3O4S/c1-3-26-18(24)13-6-4-5-7-14(13)20-17(23)11-27-19-21-15-9-8-12(25-2)10-16(15)22-19/h4-10H,3,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyIJUGLVRJMCBFLF-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.48
Rot. Bonds7

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

ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2650072) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2650072
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Nameethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C19H19N3O4S/c1-3-26-18(24)13-6-4-5-7-14(13)20-17(23)11-27-19-21-15-9-8-12(25-2)10-16(15)22-19/h4-10H,3,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyIJUGLVRJMCBFLF-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 ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 2650072) is ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is IJUGLVRJMCBFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-26-18(24)13-6-4-5-7-14(13)20-17(23)11-27-19-21-15-9-8-12(25-2)10-16(15)22-19/h4-10H,3,11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(6-methoxy-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 ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2650072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).