methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate

C15H13N3O5S3 — CID 121097408

IUPACmethyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC(c2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C15H13N3O5S3/c1-22-15(19)12-11(3-5-25-12)26(20,21)18-6-10(7-18)14-16-13(17-23-14)9-2-4-24-8-9/h2-5,8,10H,6-7H2,1H3
InChIKeyACGHRCYVYYBERT-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 121097408) has the molecular formula C15H13N3O5S3 and a molecular weight of 411.49 g/mol. Its IUPAC name is methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID121097408
Molecular FormulaC15H13N3O5S3
Molecular Weight411.49 g/mol
Exact Mass411.00
IUPAC Namemethyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC(c2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C15H13N3O5S3/c1-22-15(19)12-11(3-5-25-12)26(20,21)18-6-10(7-18)14-16-13(17-23-14)9-2-4-24-8-9/h2-5,8,10H,6-7H2,1H3
InChIKeyACGHRCYVYYBERT-UHFFFAOYSA-N
XLogP2.43
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate with MolForge

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Related Compounds

5-[1-(2-fluorophenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 121097382
5-(1-cyclopropylsulfonylazetidin-3-yl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 121097392
5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 121097366
(3,5-dimethoxyphenyl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121097054
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
(3-methoxyphenyl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 71784245
3-(4-methoxyphenyl)-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]propan-1-one
CID 121097140
2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 99021860
N-(4-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121097314
N-(2,6-difluorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121097325
N-(thiophen-2-ylmethyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121097329
methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate
CID 121095551

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate (CID 121097408) is methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CC(c2nc(-c3ccsc3)no2)C1.
What is the InChIKey of methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is ACGHRCYVYYBERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S3/c1-22-15(19)12-11(3-5-25-12)26(20,21)18-6-10(7-18)14-16-13(17-23-14)9-2-4-24-8-9/h2-5,8,10H,6-7H2,1H3.
What are the key properties of methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 411.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 121097408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).