2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C16H13N7O4S3 — CID 135454618

IUPAC2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESNS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4nccs4)nc32)cc1
InChIInChI=1S/C16H13N7O4S3/c17-30(26,27)10-3-1-9(2-4-10)23-13-11(7-19-23)14(25)22-16(21-13)29-8-12(24)20-15-18-5-6-28-15/h1-7H,8H2,(H2,17,26,27)(H,18,20,24)(H,21,22,25)
InChIKeyPVQVZTMQFNBAFV-UHFFFAOYSA-N
MW463.53 g/mol
LogP0.94
Rot. Bonds6

About 2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 135454618) has the molecular formula C16H13N7O4S3 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID135454618
Molecular FormulaC16H13N7O4S3
Molecular Weight463.53 g/mol
Exact Mass463.02
IUPAC Name2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESNS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4nccs4)nc32)cc1
InChIInChI=1S/C16H13N7O4S3/c17-30(26,27)10-3-1-9(2-4-10)23-13-11(7-19-23)14(25)22-16(21-13)29-8-12(24)20-15-18-5-6-28-15/h1-7H,8H2,(H2,17,26,27)(H,18,20,24)(H,21,22,25)
InChIKeyPVQVZTMQFNBAFV-UHFFFAOYSA-N
XLogP0.94
TPSA165.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 135454618) is 2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is NS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4nccs4)nc32)cc1.
What is the InChIKey of 2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PVQVZTMQFNBAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O4S3/c17-30(26,27)10-3-1-9(2-4-10)23-13-11(7-19-23)14(25)22-16(21-13)29-8-12(24)20-15-18-5-6-28-15/h1-7H,8H2,(H2,17,26,27)(H,18,20,24)(H,21,22,25).
What are the key properties of 2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 463.53 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 135454618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).