2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C17H17N3O4S — CID 133285298

About 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 133285298) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
• PubChem CID: 133285298
• Molecular Formula: C17H17N3O4S
• Molecular Weight: 359.41 g/mol
• Exact Mass: 359.09
• IUPAC Name: 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
• SMILES: CC(=O)c1ccc(NCC(=O)N2CCc3sccc3C2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C17H17N3O4S/c1-11(21)12-2-3-14(15(8-12)20(23)24)18-9-17(22)19-6-4-16-13(10-19)5-7-25-16/h2-3,5,7-8,18H,4,6,9-10H2,1H3
• InChIKey: BKRSYNGFKLXGJJ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.41
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?

The IUPAC name of 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 133285298) is 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

What is the SMILES notation for 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?

The canonical SMILES for 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is CC(=O)c1ccc(NCC(=O)N2CCc3sccc3C2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?

The InChIKey is BKRSYNGFKLXGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11(21)12-2-3-14(15(8-12)20(23)24)18-9-17(22)19-6-4-16-13(10-19)5-7-25-16/h2-3,5,7-8,18H,4,6,9-10H2,1H3.

What are the key properties of 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?

2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 359.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 133285298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).