2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C17H10ClN3O3S2 — CID 7940622

About 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 7940622) has the molecular formula C17H10ClN3O3S2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
• PubChem CID: 7940622
• Molecular Formula: C17H10ClN3O3S2
• Molecular Weight: 403.87 g/mol
• Exact Mass: 402.99
• IUPAC Name: 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
• SMILES: O=[N+]([O-])c1ccccc1CSc1nnc(-c2sc3ccccc3c2Cl)o1
• InChI: InChI=1S/C17H10ClN3O3S2/c18-14-11-6-2-4-8-13(11)26-15(14)16-19-20-17(24-16)25-9-10-5-1-3-7-12(10)21(22)23/h1-8H,9H2
• InChIKey: WHNYKIBXQQHGMS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 82.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.87
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
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 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 7940622) is 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1CSc1nnc(-c2sc3ccccc3c2Cl)o1.

What is the InChIKey of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?

The InChIKey is WHNYKIBXQQHGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O3S2/c18-14-11-6-2-4-8-13(11)26-15(14)16-19-20-17(24-16)25-9-10-5-1-3-7-12(10)21(22)23/h1-8H,9H2.

What are the key properties of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?

2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 403.87 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 7940622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).