ZOA
Summary
Name: | ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate |
Formula: | C18 H20 N6 O4 S2 |
Formal charge: | 0 |
Formula weight: | 448.519 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate |
OpenEye OEToolkits | 2.0.7 | ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc(cc1)CNC(=S)Nc1cnn2c(C)c(cnc12)C(=O)OCC |
InChI | InChI | 1.03 | 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) |
InChIKey | InChI | 1.03 | INPDIBARMWLENP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1cnc2n(ncc2NC(=S)NCc3ccc(cc3)[S](N)(=O)=O)c1C |
SMILES | CACTVS | 3.385 | CCOC(=O)c1cnc2n(ncc2NC(=S)NCc3ccc(cc3)[S](N)(=O)=O)c1C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1cnc2c(cnn2c1C)NC(=S)NCc3ccc(cc3)S(=O)(=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1cnc2c(cnn2c1C)NC(=S)NCc3ccc(cc3)S(=O)(=O)N |