ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate

C19H22N6O4S2 — CID 164614204

IUPACethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIInChI=1S/C19H22N6O4S2/c1-3-29-18(26)15-10-22-17-16(11-23-25(17)12(15)2)24-19(30)21-9-8-13-4-6-14(7-5-13)31(20,27)28/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,27,28)(H2,21,24,30)
InChIKeyQOZYPMLIFHCTDK-UHFFFAOYSA-N
MW462.56 g/mol
LogP1.39
Rot. Bonds7

About ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 164614204) has the molecular formula C19H22N6O4S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID164614204
Molecular FormulaC19H22N6O4S2
Molecular Weight462.56 g/mol
Exact Mass462.11
IUPAC Nameethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIInChI=1S/C19H22N6O4S2/c1-3-29-18(26)15-10-22-17-16(11-23-25(17)12(15)2)24-19(30)21-9-8-13-4-6-14(7-5-13)31(20,27)28/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,27,28)(H2,21,24,30)
InChIKeyQOZYPMLIFHCTDK-UHFFFAOYSA-N
XLogP1.39
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 51.39
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-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 164614204) is ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)cnn2c1C.
What is the InChIKey of ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QOZYPMLIFHCTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S2/c1-3-29-18(26)15-10-22-17-16(11-23-25(17)12(15)2)24-19(30)21-9-8-13-4-6-14(7-5-13)31(20,27)28/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,27,28)(H2,21,24,30).
What are the key properties of ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 462.56 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-3-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 164614204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).