(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate

C15H12N2O3S2 — CID 8508147

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C15H12N2O3S2/c1-21-11-6-4-10(5-7-11)15(18)19-9-13-16-14(17-20-13)12-3-2-8-22-12/h2-8H,9H2,1H3
InChIKeyCZTGZOOVPRGWEL-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.88
Rot. Bonds5

About (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate (PubChem CID 8508147) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
PubChem CID8508147
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C15H12N2O3S2/c1-21-11-6-4-10(5-7-11)15(18)19-9-13-16-14(17-20-13)12-3-2-8-22-12/h2-8H,9H2,1H3
InChIKeyCZTGZOOVPRGWEL-UHFFFAOYSA-N
XLogP3.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55734871
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
CID 8913504
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534134
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 55356009
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511487
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838113
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate
CID 18138336
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2-hydroxybenzoate
CID 18171316
(2R)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875022
2-chloro-5-methylsulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 51127210
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophene-2-carbonylamino)propanoate
CID 55484421
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707553

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate (CID 8508147) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCc2nc(-c3cccs3)no2)cc1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate?
The InChIKey is CZTGZOOVPRGWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-21-11-6-4-10(5-7-11)15(18)19-9-13-16-14(17-20-13)12-3-2-8-22-12/h2-8H,9H2,1H3.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate has a molecular weight of 332.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 8508147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).