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

C17H18N6O4S2 — CID 164613176

IUPACethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIInChI=1S/C17H18N6O4S2/c1-3-27-16(24)13-8-19-15-14(9-20-23(15)10(13)2)22-17(28)21-11-4-6-12(7-5-11)29(18,25)26/h4-9H,3H2,1-2H3,(H2,18,25,26)(H2,21,22,28)
InChIKeyYTHGUKNIARZOBD-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.67
Rot. Bonds5

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

ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 164613176) has the molecular formula C17H18N6O4S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID164613176
Molecular FormulaC17H18N6O4S2
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC Nameethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIInChI=1S/C17H18N6O4S2/c1-3-27-16(24)13-8-19-15-14(9-20-23(15)10(13)2)22-17(28)21-11-4-6-12(7-5-11)29(18,25)26/h4-9H,3H2,1-2H3,(H2,18,25,26)(H2,21,22,28)
InChIKeyYTHGUKNIARZOBD-UHFFFAOYSA-N
XLogP1.67
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 57387343
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092
ethyl 4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]benzoate
CID 38924617
1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2207406
4-ethyl-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17100484
ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
CID 2781173
3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540411
ethyl 3-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 10041419
1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 89171275
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
4-propoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4938795
1-(4-ethoxyphenyl)-3-(4-sulfamoylphenyl)urea
CID 27870041

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 164613176) is ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cnn2c1C.
What is the InChIKey of ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is YTHGUKNIARZOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S2/c1-3-27-16(24)13-8-19-15-14(9-20-23(15)10(13)2)22-17(28)21-11-4-6-12(7-5-11)29(18,25)26/h4-9H,3H2,1-2H3,(H2,18,25,26)(H2,21,22,28).
What are the key properties of ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-methyl-3-[(4-sulfamoylphenyl)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 1.67, 5 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)carbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 164613176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).