6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C16H19N3O3S — CID 119128069

About 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119128069) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
• PubChem CID: 119128069
• Molecular Formula: C16H19N3O3S
• Molecular Weight: 333.41 g/mol
• Exact Mass: 333.11
• IUPAC Name: 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
• SMILES: Cc1nn(C)c2sc(C(=O)N3CCC4(CC3)CC4C(=O)O)cc12
• InChI: InChI=1S/C16H19N3O3S/c1-9-10-7-12(23-14(10)18(2)17-9)13(20)19-5-3-16(4-6-19)8-11(16)15(21)22/h7,11H,3-6,8H2,1-2H3,(H,21,22)
• InChIKey: LOHJXRKDBSPQTK-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.41
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?

The IUPAC name of 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119128069) is 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

What is the SMILES notation for 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?

The canonical SMILES for 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1nn(C)c2sc(C(=O)N3CCC4(CC3)CC4C(=O)O)cc12.

What is the InChIKey of 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?

The InChIKey is LOHJXRKDBSPQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9-10-7-12(23-14(10)18(2)17-9)13(20)19-5-3-16(4-6-19)8-11(16)15(21)22/h7,11H,3-6,8H2,1-2H3,(H,21,22).

What are the key properties of 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?

6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119128069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).