5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide

C23H22N4O7S — CID 16821663

About 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide

5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 16821663) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 16821663
• Molecular Formula: C23H22N4O7S
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.12
• IUPAC Name: 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CCOc1cc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc(OCC)c1OCC
• InChI: InChI=1S/C23H22N4O7S/c1-4-31-16-10-14(11-17(32-5-2)20(16)33-6-3)22-25-26-23(34-22)24-21(28)19-12-13-9-15(27(29)30)7-8-18(13)35-19/h7-12H,4-6H2,1-3H3,(H,24,26,28)
• InChIKey: YWHRZMAVKBWGNU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 138.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 16821663) is 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide is CCOc1cc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc(OCC)c1OCC.

What is the InChIKey of 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is YWHRZMAVKBWGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7S/c1-4-31-16-10-14(11-17(32-5-2)20(16)33-6-3)22-25-26-23(34-22)24-21(28)19-12-13-9-15(27(29)30)7-8-18(13)35-19/h7-12H,4-6H2,1-3H3,(H,24,26,28).

What are the key properties of 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?

5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16821663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).