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

C16H15N3O5S3 — CID 654710

IUPACmethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1
InChIInChI=1S/C16H15N3O5S3/c1-23-14(20)10-26-16-19-18-15(24-16)11-4-6-13(7-5-11)27(21,22)17-9-12-3-2-8-25-12/h2-8,17H,9-10H2,1H3
InChIKeyDJUZJVLFAADZRF-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.54
Rot. Bonds8

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

methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 654710) has the molecular formula C16H15N3O5S3 and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID654710
Molecular FormulaC16H15N3O5S3
Molecular Weight425.51 g/mol
Exact Mass425.02
IUPAC Namemethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1
InChIInChI=1S/C16H15N3O5S3/c1-23-14(20)10-26-16-19-18-15(24-16)11-4-6-13(7-5-11)27(21,22)17-9-12-3-2-8-25-12/h2-8,17H,9-10H2,1H3
InChIKeyDJUZJVLFAADZRF-UHFFFAOYSA-N
XLogP2.54
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-thiophen-2-ylprop-2-enoic acid
CID 5846306
1-(5-Thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(4-methylphenyl)sulfonylpropanoate
CID 16293234
4-Fluorobenzoic acid 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)thio]but-2-ynyl ester
CID 44460133
2-(4-Methyl-benzylsulfanyl)-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazole
CID 648399
{5-[4-(Piperidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 648859
N,N-Diethyl-4-[5-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 651687
4-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-N-thiophen-2-ylmethyl-benzenesulfonamide
CID 654811
(5-Thiophen-2-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid benzyl ester
CID 655056
{5-[4-(2-Chloro-benzylsulfamoyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 1155311
Methyl 4-[5-[(1,1-dioxo-1-benzothiophen-3-yl)sulfanyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 145985880
N-benzyl-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 155516199
N-benzyl-2-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 155563588

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 654710) is methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1.
What is the InChIKey of methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DJUZJVLFAADZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S3/c1-23-14(20)10-26-16-19-18-15(24-16)11-4-6-13(7-5-11)27(21,22)17-9-12-3-2-8-25-12/h2-8,17H,9-10H2,1H3.
What are the key properties of methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 425.51 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 654710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).