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

C21H23N3O4S — CID 20998724

IUPACpropan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCOC(=O)c1ccc(Nc2ncnc3sc(C(=O)OC(C)C)c(C)c23)cc1
InChIInChI=1S/C21H23N3O4S/c1-5-10-27-20(25)14-6-8-15(9-7-14)24-18-16-13(4)17(21(26)28-12(2)3)29-19(16)23-11-22-18/h6-9,11-12H,5,10H2,1-4H3,(H,22,23,24)
InChIKeyZAAFIPAJVFSELI-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.88
Rot. Bonds7

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

propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 20998724) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID20998724
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namepropan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCOC(=O)c1ccc(Nc2ncnc3sc(C(=O)OC(C)C)c(C)c23)cc1
InChIInChI=1S/C21H23N3O4S/c1-5-10-27-20(25)14-6-8-15(9-7-14)24-18-16-13(4)17(21(26)28-12(2)3)29-19(16)23-11-22-18/h6-9,11-12H,5,10H2,1-4H3,(H,22,23,24)
InChIKeyZAAFIPAJVFSELI-UHFFFAOYSA-N
XLogP4.88
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
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-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998767
propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011370
propan-2-yl 4-(3,5-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998739
2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 21011798
2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 20998724) is propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate is CCCOC(=O)c1ccc(Nc2ncnc3sc(C(=O)OC(C)C)c(C)c23)cc1.
What is the InChIKey of propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZAAFIPAJVFSELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-5-10-27-20(25)14-6-8-15(9-7-14)24-18-16-13(4)17(21(26)28-12(2)3)29-19(16)23-11-22-18/h6-9,11-12H,5,10H2,1-4H3,(H,22,23,24).
What are the key properties of propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 20998724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).