3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid

C21H16N4O5S — CID 68823372

IUPAC3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2[nH]nc3sc(C(=O)O)cc23)cc1
InChIInChI=1S/C21H16N4O5S/c1-30-12-8-6-11(7-9-12)18(26)22-15-5-3-2-4-13(15)19(27)23-17-14-10-16(21(28)29)31-20(14)25-24-17/h2-10H,1H3,(H,22,26)(H,28,29)(H2,23,24,25,27)
InChIKeyKFCOZYXJEHDSGX-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.84
Rot. Bonds6

About 3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid

3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid (PubChem CID 68823372) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
PubChem CID68823372
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2[nH]nc3sc(C(=O)O)cc23)cc1
InChIInChI=1S/C21H16N4O5S/c1-30-12-8-6-11(7-9-12)18(26)22-15-5-3-2-4-13(15)19(27)23-17-14-10-16(21(28)29)31-20(14)25-24-17/h2-10H,1H3,(H,22,26)(H,28,29)(H2,23,24,25,27)
InChIKeyKFCOZYXJEHDSGX-UHFFFAOYSA-N
XLogP3.84
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid (CID 68823372) is 3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid is COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2[nH]nc3sc(C(=O)O)cc23)cc1.
What is the InChIKey of 3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?
The InChIKey is KFCOZYXJEHDSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-30-12-8-6-11(7-9-12)18(26)22-15-5-3-2-4-13(15)19(27)23-17-14-10-16(21(28)29)31-20(14)25-24-17/h2-10H,1H3,(H,22,26)(H,28,29)(H2,23,24,25,27).
What are the key properties of 3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?
3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid has a molecular weight of 436.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid is sourced from PubChem (CID 68823372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).