2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide

C21H17Cl2N5O6S — CID 22196869

About 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide

2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide (PubChem CID 22196869) has the molecular formula C21H17Cl2N5O6S and a molecular weight of 538.37 g/mol. Its IUPAC name is 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
• PubChem CID: 22196869
• Molecular Formula: C21H17Cl2N5O6S
• Molecular Weight: 538.37 g/mol
• Exact Mass: 537.03
• IUPAC Name: 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
• SMILES: O=C(CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1)Nc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C21H17Cl2N5O6S/c22-15-4-2-12(27(31)32)9-16(15)24-18(29)11-25-5-7-26(8-6-25)21(30)20-19(23)14-3-1-13(28(33)34)10-17(14)35-20/h1-4,9-10H,5-8,11H2,(H,24,29)
• InChIKey: OPLIWJQNFNDHIM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 138.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.37
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide?

The IUPAC name of 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide (CID 22196869) is 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide.

What is the SMILES notation for 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide?

The canonical SMILES for 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide is O=C(CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1)Nc1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide?

The InChIKey is OPLIWJQNFNDHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O6S/c22-15-4-2-12(27(31)32)9-16(15)24-18(29)11-25-5-7-26(8-6-25)21(30)20-19(23)14-3-1-13(28(33)34)10-17(14)35-20/h1-4,9-10H,5-8,11H2,(H,24,29).

What are the key properties of 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide?

2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide has a molecular weight of 538.37 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide is sourced from PubChem (CID 22196869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).