1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H12N2O5S — CID 18776592

IUPAC1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(OC(=O)C1=COCCO1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C13H12N2O5S/c1-8(19-13(16)9-7-17-4-5-18-9)11-14-15-12(20-11)10-3-2-6-21-10/h2-3,6-8H,4-5H2,1H3
InChIKeyQNOISXPGTJPGSC-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.29
Rot. Bonds4

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 18776592) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID18776592
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(OC(=O)C1=COCCO1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C13H12N2O5S/c1-8(19-13(16)9-7-17-4-5-18-9)11-14-15-12(20-11)10-3-2-6-21-10/h2-3,6-8H,4-5H2,1H3
InChIKeyQNOISXPGTJPGSC-UHFFFAOYSA-N
XLogP2.29
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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Related Compounds

[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-YL]methyl 2-thiophenecarboxylate
CID 6458328
1-(5-Thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(4-methylphenyl)sulfonylpropanoate
CID 16293234
(5-Thiophen-2-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid cyclohexyl ester
CID 648611
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-methylthiophene-2-carboxylate
CID 2103318
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2080380
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 2642838
2-Tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one
CID 11257118
Potassium 5-(thiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 155971147
3-[(5-Thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]oxolan-2-one
CID 4650427
2-Ethyl-5-(thiophen-2-YL)-1,3,4-oxadiazole
CID 49958656
Methyl 5-(5-Methyl-1,3,4-oxadiazol-2-yl)-2-thiophenecarboxylate
CID 14871962
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7698233

Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 18776592) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate is CC(OC(=O)C1=COCCO1)c1nnc(-c2cccs2)o1.
What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is QNOISXPGTJPGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-8(19-13(16)9-7-17-4-5-18-9)11-14-15-12(20-11)10-3-2-6-21-10/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 308.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 18776592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).