6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C12H11F3N2O4S — CID 28861207

About 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 28861207) has the molecular formula C12H11F3N2O4S and a molecular weight of 336.29 g/mol. Its IUPAC name is 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• PubChem CID: 28861207
• Molecular Formula: C12H11F3N2O4S
• Molecular Weight: 336.29 g/mol
• Exact Mass: 336.04
• IUPAC Name: 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)O)C1
• InChI: InChI=1S/C12H11F3N2O4S/c1-5(18)17-3-2-6-7(4-17)22-9(8(6)10(19)20)16-11(21)12(13,14)15/h2-4H2,1H3,(H,16,21)(H,19,20)
• InChIKey: MZCHOXKABAKRBX-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.29
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The IUPAC name of 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 28861207) is 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The canonical SMILES for 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is CC(=O)N1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)O)C1.

What is the InChIKey of 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The InChIKey is MZCHOXKABAKRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4S/c1-5(18)17-3-2-6-7(4-17)22-9(8(6)10(19)20)16-11(21)12(13,14)15/h2-4H2,1H3,(H,16,21)(H,19,20).

What are the key properties of 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 336.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 28861207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).