[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C24H23N3O4S — CID 41077237

IUPAC[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H]1CCc2sc(C(=O)OCc3nnc(-c4c(-c5ccccc5)noc4C)o3)cc2C1
InChIInChI=1S/C24H23N3O4S/c1-3-15-9-10-18-17(11-15)12-19(32-18)24(28)29-13-20-25-26-23(30-20)21-14(2)31-27-22(21)16-7-5-4-6-8-16/h4-8,12,15H,3,9-11,13H2,1-2H3/t15-/m1/s1
InChIKeyQUFVKBRRYUQWGS-OAHLLOKOSA-N
MW449.53 g/mol
LogP5.63
Rot. Bonds6

About [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 41077237) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID41077237
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H]1CCc2sc(C(=O)OCc3nnc(-c4c(-c5ccccc5)noc4C)o3)cc2C1
InChIInChI=1S/C24H23N3O4S/c1-3-15-9-10-18-17(11-15)12-19(32-18)24(28)29-13-20-25-26-23(30-20)21-14(2)31-27-22(21)16-7-5-4-6-8-16/h4-8,12,15H,3,9-11,13H2,1-2H3/t15-/m1/s1
InChIKeyQUFVKBRRYUQWGS-OAHLLOKOSA-N
XLogP5.63
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl acetate
CID 29170255
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 29471288
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate
CID 55385521
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27196272
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 16569419
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate
CID 16558838
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792093
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2665035
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568912
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55366183
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 29396460
[2-(2-methylanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363589

Frequently Asked Questions

What is the IUPAC name of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 41077237) is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@@H]1CCc2sc(C(=O)OCc3nnc(-c4c(-c5ccccc5)noc4C)o3)cc2C1.
What is the InChIKey of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is QUFVKBRRYUQWGS-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-3-15-9-10-18-17(11-15)12-19(32-18)24(28)29-13-20-25-26-23(30-20)21-14(2)31-27-22(21)16-7-5-4-6-8-16/h4-8,12,15H,3,9-11,13H2,1-2H3/t15-/m1/s1.
What are the key properties of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 41077237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).