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

C20H20N2O3S — CID 8955360

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCc2sc(C(=O)O[C@@H](C)c3nnc(-c4ccccc4)o3)cc2C1
InChIInChI=1S/C20H20N2O3S/c1-12-8-9-16-15(10-12)11-17(26-16)20(23)24-13(2)18-21-22-19(25-18)14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyWWMCFYMXPULYDW-OLZOCXBDSA-N
MW368.46 g/mol
LogP4.84
Rot. Bonds4

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

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 8955360) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID8955360
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCc2sc(C(=O)O[C@@H](C)c3nnc(-c4ccccc4)o3)cc2C1
InChIInChI=1S/C20H20N2O3S/c1-12-8-9-16-15(10-12)11-17(26-16)20(23)24-13(2)18-21-22-19(25-18)14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyWWMCFYMXPULYDW-OLZOCXBDSA-N
XLogP4.84
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-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

1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18207243
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate
CID 55384537
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 8863483
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(dimethylamino)benzoate
CID 7593516
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402201
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-dimethoxybenzoate
CID 7604439
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
[2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7042560
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402377
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984777

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 8955360) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@@H]1CCc2sc(C(=O)O[C@@H](C)c3nnc(-c4ccccc4)o3)cc2C1.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is WWMCFYMXPULYDW-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-8-9-16-15(10-12)11-17(26-16)20(23)24-13(2)18-21-22-19(25-18)14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8955360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).