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

C18H13N5O4S — CID 68859990

IUPAC3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
SMILESO=C(Nc1ccccc1C(=O)Nc1[nH]nc2sc(C(=O)O)cc12)c1cc[nH]c1
InChIInChI=1S/C18H13N5O4S/c24-15(9-5-6-19-8-9)20-12-4-2-1-3-10(12)16(25)21-14-11-7-13(18(26)27)28-17(11)23-22-14/h1-8,19H,(H,20,24)(H,26,27)(H2,21,22,23,25)
InChIKeyNBXCETMEWNWXEN-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.16
Rot. Bonds5

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

3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid (PubChem CID 68859990) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
PubChem CID68859990
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC Name3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
SMILESO=C(Nc1ccccc1C(=O)Nc1[nH]nc2sc(C(=O)O)cc12)c1cc[nH]c1
InChIInChI=1S/C18H13N5O4S/c24-15(9-5-6-19-8-9)20-12-4-2-1-3-10(12)16(25)21-14-11-7-13(18(26)27)28-17(11)23-22-14/h1-8,19H,(H,20,24)(H,26,27)(H2,21,22,23,25)
InChIKeyNBXCETMEWNWXEN-UHFFFAOYSA-N
XLogP3.16
TPSA139.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid (CID 68859990) is 3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid is O=C(Nc1ccccc1C(=O)Nc1[nH]nc2sc(C(=O)O)cc12)c1cc[nH]c1.
What is the InChIKey of 3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?
The InChIKey is NBXCETMEWNWXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c24-15(9-5-6-19-8-9)20-12-4-2-1-3-10(12)16(25)21-14-11-7-13(18(26)27)28-17(11)23-22-14/h1-8,19H,(H,20,24)(H,26,27)(H2,21,22,23,25).
What are the key properties of 3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid?
3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid has a molecular weight of 395.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid is sourced from PubChem (CID 68859990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).