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

C18H14N6O4S — CID 68821556

IUPAC3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
SMILESCn1ccnc1C(=O)Nc1ccccc1C(=O)Nc1[nH]nc2sc(C(=O)O)cc12
InChIInChI=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)
InChIKeyOSGALBUWEVZLKD-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.56
Rot. Bonds5

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 Name3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
PubChem CID68821556
Molecular FormulaC18H14N6O4S
Molecular Weight410.42 g/mol
Exact Mass410.08
IUPAC Name3-[[2-[(1-methylimidazole-2-carbonyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
SMILESCn1ccnc1C(=O)Nc1ccccc1C(=O)Nc1[nH]nc2sc(C(=O)O)cc12
InChIInChI=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)
InChIKeyOSGALBUWEVZLKD-UHFFFAOYSA-N
XLogP2.56
TPSA142.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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).