3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide

C18H11ClN4O4S — CID 45018417

About 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 45018417) has the molecular formula C18H11ClN4O4S and a molecular weight of 414.83 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 45018417
• Molecular Formula: C18H11ClN4O4S
• Molecular Weight: 414.83 g/mol
• Exact Mass: 414.02
• IUPAC Name: 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc2c(Cl)c(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)sc2c1
• InChI: InChI=1S/C18H11ClN4O4S/c1-9-2-7-12-13(8-9)28-15(14(12)19)16(24)20-18-22-21-17(27-18)10-3-5-11(6-4-10)23(25)26/h2-8H,1H3,(H,20,22,24)
• InChIKey: HRLQAXWTRZKARR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 111.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.83
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 45018417) is 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)sc2c1.

What is the InChIKey of 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is HRLQAXWTRZKARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O4S/c1-9-2-7-12-13(8-9)28-15(14(12)19)16(24)20-18-22-21-17(27-18)10-3-5-11(6-4-10)23(25)26/h2-8H,1H3,(H,20,22,24).

What are the key properties of 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?

3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 414.83 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 45018417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).