ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate

C18H20N6O4S2 — CID 156587366

IUPACethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=S)NCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIInChI=1S/C18H20N6O4S2/c1-3-28-17(25)14-9-20-16-15(10-22-24(16)11(14)2)23-18(29)21-8-12-4-6-13(7-5-12)30(19,26)27/h4-7,9-10H,3,8H2,1-2H3,(H2,19,26,27)(H2,21,23,29)
InChIKeyINPDIBARMWLENP-UHFFFAOYSA-N
MW448.53 g/mol
LogP1.35
Rot. Bonds6

About ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 156587366) has the molecular formula C18H20N6O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID156587366
Molecular FormulaC18H20N6O4S2
Molecular Weight448.53 g/mol
Exact Mass448.10
IUPAC Nameethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=S)NCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIInChI=1S/C18H20N6O4S2/c1-3-28-17(25)14-9-20-16-15(10-22-24(16)11(14)2)23-18(29)21-8-12-4-6-13(7-5-12)30(19,26)27/h4-7,9-10H,3,8H2,1-2H3,(H2,19,26,27)(H2,21,23,29)
InChIKeyINPDIBARMWLENP-UHFFFAOYSA-N
XLogP1.35
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 156587366) is ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(NC(=S)NCc3ccc(S(N)(=O)=O)cc3)cnn2c1C.
What is the InChIKey of ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is INPDIBARMWLENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S2/c1-3-28-17(25)14-9-20-16-15(10-22-24(16)11(14)2)23-18(29)21-8-12-4-6-13(7-5-12)30(19,26)27/h4-7,9-10H,3,8H2,1-2H3,(H2,19,26,27)(H2,21,23,29).
What are the key properties of ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 156587366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).