ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate

C24H26N4O4S — CID 646159

IUPACethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1
InChIInChI=1S/C24H26N4O4S/c1-2-32-23(31)17-9-3-4-10-18(17)25-21(29)16-33-24-26-19-11-5-6-12-20(19)28(24)15-22(30)27-13-7-8-14-27/h3-6,9-12H,2,7-8,13-16H2,1H3,(H,25,29)
InChIKeyHCLWDGRSZAXPQB-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.57
Rot. Bonds8

About ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate

ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 646159) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID646159
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Nameethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1
InChIInChI=1S/C24H26N4O4S/c1-2-32-23(31)17-9-3-4-10-18(17)25-21(29)16-33-24-26-19-11-5-6-12-20(19)28(24)15-22(30)27-13-7-8-14-27/h3-6,9-12H,2,7-8,13-16H2,1H3,(H,25,29)
InChIKeyHCLWDGRSZAXPQB-UHFFFAOYSA-N
XLogP3.57
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate (CID 646159) is ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1.
What is the InChIKey of ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is HCLWDGRSZAXPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-2-32-23(31)17-9-3-4-10-18(17)25-21(29)16-33-24-26-19-11-5-6-12-20(19)28(24)15-22(30)27-13-7-8-14-27/h3-6,9-12H,2,7-8,13-16H2,1H3,(H,25,29).
What are the key properties of ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 466.56 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 646159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).