[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate

C20H15N3O5S — CID 8666501

About [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666501) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate
• PubChem CID: 8666501
• Molecular Formula: C20H15N3O5S
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.07
• IUPAC Name: [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate
• SMILES: Cc1c(C(=O)O[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)sc2ccccc12
• InChI: InChI=1S/C20H15N3O5S/c1-11-15-5-3-4-6-16(15)29-17(11)20(24)27-12(2)18-21-22-19(28-18)13-7-9-14(10-8-13)23(25)26/h3-10,12H,1-2H3/t12-/m0/s1
• InChIKey: GPZOUSLVSHMFLA-LBPRGKRZSA-N
• XLogP: 5.09
• TPSA: 108.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate?

The IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666501) is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate?

The canonical SMILES for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)O[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)sc2ccccc12.

What is the InChIKey of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate?

The InChIKey is GPZOUSLVSHMFLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H15N3O5S/c1-11-15-5-3-4-6-16(15)29-17(11)20(24)27-12(2)18-21-22-19(28-18)13-7-9-14(10-8-13)23(25)26/h3-10,12H,1-2H3/t12-/m0/s1.

What are the key properties of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate?

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).