ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C17H17N3O5S3 — CID 3221353

IUPACethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1
InChIInChI=1S/C17H17N3O5S3/c1-2-24-15(21)11-27-17-20-19-16(25-17)12-5-7-14(8-6-12)28(22,23)18-10-13-4-3-9-26-13/h3-9,18H,2,10-11H2,1H3
InChIKeyAOOMEGPGORJQQS-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.93
Rot. Bonds9

About ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 3221353) has the molecular formula C17H17N3O5S3 and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID3221353
Molecular FormulaC17H17N3O5S3
Molecular Weight439.54 g/mol
Exact Mass439.03
IUPAC Nameethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1
InChIInChI=1S/C17H17N3O5S3/c1-2-24-15(21)11-27-17-20-19-16(25-17)12-5-7-14(8-6-12)28(22,23)18-10-13-4-3-9-26-13/h3-9,18H,2,10-11H2,1H3
InChIKeyAOOMEGPGORJQQS-UHFFFAOYSA-N
XLogP2.93
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 3221353) is ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1.
What is the InChIKey of ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is AOOMEGPGORJQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S3/c1-2-24-15(21)11-27-17-20-19-16(25-17)12-5-7-14(8-6-12)28(22,23)18-10-13-4-3-9-26-13/h3-9,18H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 439.54 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3221353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).