[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate

C16H12N2O4S — CID 7698144

IUPAC[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(C=O)cc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C16H12N2O4S/c1-10(14-17-18-15(22-14)13-3-2-8-23-13)21-16(20)12-6-4-11(9-19)5-7-12/h2-10H,1H3/t10-/m1/s1
InChIKeyWRNJBKVDUVFERY-SNVBAGLBSA-N
MW328.35 g/mol
LogP3.53
Rot. Bonds5

About [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate

[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate (PubChem CID 7698144) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
PubChem CID7698144
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(C=O)cc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C16H12N2O4S/c1-10(14-17-18-15(22-14)13-3-2-8-23-13)21-16(20)12-6-4-11(9-19)5-7-12/h2-10H,1H3/t10-/m1/s1
InChIKeyWRNJBKVDUVFERY-SNVBAGLBSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(trifluoromethylsulfanyl)benzoate
CID 24501204
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 7702665
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 18281532
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 46825552
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7701503
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate
CID 18198799
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(cyclopropylsulfamoyl)benzoate
CID 43032165
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7699944
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-methyl-3-pyrrol-1-ylbenzoate
CID 24671221
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7697811
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46824430

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate?
The IUPAC name of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate (CID 7698144) is [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate.
What is the SMILES notation for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate?
The canonical SMILES for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate is C[C@@H](OC(=O)c1ccc(C=O)cc1)c1nnc(-c2cccs2)o1.
What is the InChIKey of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate?
The InChIKey is WRNJBKVDUVFERY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-10(14-17-18-15(22-14)13-3-2-8-23-13)21-16(20)12-6-4-11(9-19)5-7-12/h2-10H,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate?
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate has a molecular weight of 328.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate is sourced from PubChem (CID 7698144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).