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

C15H14ClN3O3S — CID 133285240

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

2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 133285240) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is 2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
• PubChem CID: 133285240
• Molecular Formula: C15H14ClN3O3S
• Molecular Weight: 351.82 g/mol
• Exact Mass: 351.04
• IUPAC Name: 2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
• SMILES: O=C(CNc1ccc(Cl)cc1[N+](=O)[O-])N1CCc2sccc2C1
• InChI: InChI=1S/C15H14ClN3O3S/c16-11-1-2-12(13(7-11)19(21)22)17-8-15(20)18-5-3-14-10(9-18)4-6-23-14/h1-2,4,6-7,17H,3,5,8-9H2
• InChIKey: SXUGDHUCEBJLMV-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.82
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 133285240) is 2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

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

The canonical SMILES for 2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is O=C(CNc1ccc(Cl)cc1[N+](=O)[O-])N1CCc2sccc2C1.

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

The InChIKey is SXUGDHUCEBJLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c16-11-1-2-12(13(7-11)19(21)22)17-8-15(20)18-5-3-14-10(9-18)4-6-23-14/h1-2,4,6-7,17H,3,5,8-9H2.

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

2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 351.82 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 133285240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).