ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate

C17H17N3O2S — CID 757182

IUPACethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3cccc(C)c3)c2c1C
InChIInChI=1S/C17H17N3O2S/c1-4-22-17(21)14-11(3)13-15(18-9-19-16(13)23-14)20-12-7-5-6-10(2)8-12/h5-9H,4H2,1-3H3,(H,18,19,20)
InChIKeyIWWLHVMFJFQEHL-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.23
Rot. Bonds4

About ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 757182) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID757182
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Nameethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3cccc(C)c3)c2c1C
InChIInChI=1S/C17H17N3O2S/c1-4-22-17(21)14-11(3)13-15(18-9-19-16(13)23-14)20-12-7-5-6-10(2)8-12/h5-9H,4H2,1-3H3,(H,18,19,20)
InChIKeyIWWLHVMFJFQEHL-UHFFFAOYSA-N
XLogP4.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3312941
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 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
2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009762
diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate
CID 118371994
ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413269
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054
2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009727

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 757182) is ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3cccc(C)c3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IWWLHVMFJFQEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-4-22-17(21)14-11(3)13-15(18-9-19-16(13)23-14)20-12-7-5-6-10(2)8-12/h5-9H,4H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 757182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).