3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid

C18H14N6O4S — CID 68821556

About 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid

3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid (PubChem CID 68821556) has the molecular formula C18H14N6O4S and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
• PubChem CID: 68821556
• Molecular Formula: C18H14N6O4S
• Molecular Weight: 410.42 g/mol
• Exact Mass: 410.08
• IUPAC Name: 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
• SMILES: Cn1ccnc1C(=O)Nc1ccccc1C(=O)Nc1[nH]nc2sc(C(=O)O)cc12
• InChI: InChI=1S/C18H14N6O4S/c1-24-7-6-19-14(24)16(26)20-11-5-3-2-4-9(11)15(25)21-13-10-8-12(18(27)28)29-17(10)23-22-13/h2-8H,1H3,(H,20,26)(H,27,28)(H2,21,22,23,25)
• InChIKey: OSGALBUWEVZLKD-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 142.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.42
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?

The IUPAC name of 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid (CID 68821556) is 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?

The canonical SMILES for 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid is Cn1ccnc1C(=O)Nc1ccccc1C(=O)Nc1[nH]nc2sc(C(=O)O)cc12.

What is the InChIKey of 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?

The InChIKey is OSGALBUWEVZLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O4S/c1-24-7-6-19-14(24)16(26)20-11-5-3-2-4-9(11)15(25)21-13-10-8-12(18(27)28)29-17(10)23-22-13/h2-8H,1H3,(H,20,26)(H,27,28)(H2,21,22,23,25).

What are the key properties of 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?

3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid has a molecular weight of 410.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid is sourced from PubChem (CID 68821556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).