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

C17H14F3N3O2S — CID 3312941

IUPACethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1C
InChIInChI=1S/C17H14F3N3O2S/c1-3-25-16(24)13-9(2)12-14(21-8-22-15(12)26-13)23-11-6-4-5-10(7-11)17(18,19)20/h4-8H,3H2,1-2H3,(H,21,22,23)
InChIKeyYKZLZIOLUQYRGY-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.94
Rot. Bonds4

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

ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3312941) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3312941
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Nameethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1C
InChIInChI=1S/C17H14F3N3O2S/c1-3-25-16(24)13-9(2)12-14(21-8-22-15(12)26-13)23-11-6-4-5-10(7-11)17(18,19)20/h4-8H,3H2,1-2H3,(H,21,22,23)
InChIKeyYKZLZIOLUQYRGY-UHFFFAOYSA-N
XLogP4.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
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
N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 165417060
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate
CID 118371994
2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054
5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009465

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 3312941) is ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YKZLZIOLUQYRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-3-25-16(24)13-9(2)12-14(21-8-22-15(12)26-13)23-11-6-4-5-10(7-11)17(18,19)20/h4-8H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 4.94, 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-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3312941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).