propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate

C21H20N6O4S2 — CID 21011370

IUPACpropan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncnc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c12
InChIInChI=1S/C21H20N6O4S2/c1-12(2)31-20(28)17-13(3)16-18(24-11-25-19(16)32-17)26-14-5-7-15(8-6-14)33(29,30)27-21-22-9-4-10-23-21/h4-12H,1-3H3,(H,22,23,27)(H,24,25,26)
InChIKeyHROKZLWXWLRTCB-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.90
Rot. Bonds7

About propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21011370) has the molecular formula C21H20N6O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21011370
Molecular FormulaC21H20N6O4S2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC Namepropan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncnc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c12
InChIInChI=1S/C21H20N6O4S2/c1-12(2)31-20(28)17-13(3)16-18(24-11-25-19(16)32-17)26-14-5-7-15(8-6-14)33(29,30)27-21-22-9-4-10-23-21/h4-12H,1-3H3,(H,22,23,27)(H,24,25,26)
InChIKeyHROKZLWXWLRTCB-UHFFFAOYSA-N
XLogP3.90
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]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

propan-2-yl 5-methyl-4-[4-(pyridin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21009381
propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514
propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20998724
ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010194
methyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011133
propan-2-yl 4-(3,5-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998739
2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010214
2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 21011798
dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 21009163
2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087
4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 21011363
propan-2-yl 4-(2,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998744

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 21011370) is propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2ncnc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c12.
What is the InChIKey of propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HROKZLWXWLRTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S2/c1-12(2)31-20(28)17-13(3)16-18(24-11-25-19(16)32-17)26-14-5-7-15(8-6-14)33(29,30)27-21-22-9-4-10-23-21/h4-12H,1-3H3,(H,22,23,27)(H,24,25,26).
What are the key properties of propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21011370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).