1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid

C18H19FN2O4S — CID 52916027

About 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid

1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid (PubChem CID 52916027) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid
• PubChem CID: 52916027
• Molecular Formula: C18H19FN2O4S
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.10
• IUPAC Name: 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid
• SMILES: O=C(C1CC1)C(c1ccccc1F)N1CCc2sccc2C1.O=[N+]([O-])O
• InChI: InChI=1S/C18H18FNOS.HNO3/c19-15-4-2-1-3-14(15)17(18(21)12-5-6-12)20-9-7-16-13(11-20)8-10-22-16;2-1(3)4/h1-4,8,10,12,17H,5-7,9,11H2;(H,2,3,4)
• InChIKey: HWVYKDPYNMMDJH-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	3.62
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 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid?

The IUPAC name of 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid (CID 52916027) is 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid.

What is the SMILES notation for 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid?

The canonical SMILES for 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid is O=C(C1CC1)C(c1ccccc1F)N1CCc2sccc2C1.O=[N+]([O-])O.

What is the InChIKey of 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid?

The InChIKey is HWVYKDPYNMMDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNOS.HNO3/c19-15-4-2-1-3-14(15)17(18(21)12-5-6-12)20-9-7-16-13(11-20)8-10-22-16;2-1(3)4/h1-4,8,10,12,17H,5-7,9,11H2;(H,2,3,4).

What are the key properties of 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid?

1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid has a molecular weight of 378.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid is sourced from PubChem (CID 52916027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).