(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate

C16H12N2O4S — CID 18100127

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCc2nc(-c3ccccc3)no2)s1
InChIInChI=1S/C16H12N2O4S/c1-10(19)12-7-8-13(23-12)16(20)21-9-14-17-15(18-22-14)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyNTQWSXPWQWONRS-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.36
Rot. Bonds5

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate (PubChem CID 18100127) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
PubChem CID18100127
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCc2nc(-c3ccccc3)no2)s1
InChIInChI=1S/C16H12N2O4S/c1-10(19)12-7-8-13(23-12)16(20)21-9-14-17-15(18-22-14)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyNTQWSXPWQWONRS-UHFFFAOYSA-N
XLogP3.36
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl furan-3-carboxylate
CID 26985153
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 31142462
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765691
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate
CID 7803294
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009995
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18100157
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate (CID 18100127) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate is CC(=O)c1ccc(C(=O)OCc2nc(-c3ccccc3)no2)s1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate?
The InChIKey is NTQWSXPWQWONRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-10(19)12-7-8-13(23-12)16(20)21-9-14-17-15(18-22-14)11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 18100127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).