5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid

C18H13N3O4S2 — CID 162667084

IUPAC5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2cc3ccccc3s2)cc1
InChIInChI=1S/C18H13N3O4S2/c19-27(24,25)13-7-5-12(6-8-13)21-15(10-14(20-21)18(22)23)17-9-11-3-1-2-4-16(11)26-17/h1-10H,(H,22,23)(H2,19,24,25)
InChIKeyWQYDAOYIYVNTGB-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.10
Rot. Bonds4

About 5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid

5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid (PubChem CID 162667084) has the molecular formula C18H13N3O4S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid
PubChem CID162667084
Molecular FormulaC18H13N3O4S2
Molecular Weight399.45 g/mol
Exact Mass399.03
IUPAC Name5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2cc3ccccc3s2)cc1
InChIInChI=1S/C18H13N3O4S2/c19-27(24,25)13-7-5-12(6-8-13)21-15(10-14(20-21)18(22)23)17-9-11-3-1-2-4-16(11)26-17/h1-10H,(H,22,23)(H2,19,24,25)
InChIKeyWQYDAOYIYVNTGB-UHFFFAOYSA-N
XLogP3.10
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid (CID 162667084) is 5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid is NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2cc3ccccc3s2)cc1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is WQYDAOYIYVNTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S2/c19-27(24,25)13-7-5-12(6-8-13)21-15(10-14(20-21)18(22)23)17-9-11-3-1-2-4-16(11)26-17/h1-10H,(H,22,23)(H2,19,24,25).
What are the key properties of 5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid?
5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 162667084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).