diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate

C19H19N3O4S — CID 118371994

IUPACdiethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(C)cc3)c2c1C(=O)OCC
InChIInChI=1S/C19H19N3O4S/c1-4-25-18(23)13-14-16(22-12-8-6-11(3)7-9-12)20-10-21-17(14)27-15(13)19(24)26-5-2/h6-10H,4-5H2,1-3H3,(H,20,21,22)
InChIKeyYRKQMNRNZVALSL-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.10
Rot. Bonds6

About diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate

diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate (PubChem CID 118371994) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate
PubChem CID118371994
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namediethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(C)cc3)c2c1C(=O)OCC
InChIInChI=1S/C19H19N3O4S/c1-4-25-18(23)13-14-16(22-12-8-6-11(3)7-9-12)20-10-21-17(14)27-15(13)19(24)26-5-2/h6-10H,4-5H2,1-3H3,(H,20,21,22)
InChIKeyYRKQMNRNZVALSL-UHFFFAOYSA-N
XLogP4.10
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3312941
ethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010194
2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998767
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate?
The IUPAC name of diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate (CID 118371994) is diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate?
The canonical SMILES for diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate is CCOC(=O)c1sc2ncnc(Nc3ccc(C)cc3)c2c1C(=O)OCC.
What is the InChIKey of diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate?
The InChIKey is YRKQMNRNZVALSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-4-25-18(23)13-14-16(22-12-8-6-11(3)7-9-12)20-10-21-17(14)27-15(13)19(24)26-5-2/h6-10H,4-5H2,1-3H3,(H,20,21,22).
What are the key properties of diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate?
diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate has a molecular weight of 385.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 118371994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).