ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate

C17H14F3N3O2S — CID 84556426

IUPACethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2ncnc(NCc3cccc(C(F)(F)F)c3)c12
InChIInChI=1S/C17H14F3N3O2S/c1-2-25-16(24)12-8-26-15-13(12)14(22-9-23-15)21-7-10-4-3-5-11(6-10)17(18,19)20/h3-6,8-9H,2,7H2,1H3,(H,21,22,23)
InChIKeyYMIZQJQCPJQAPL-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.50
Rot. Bonds5

About ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 84556426) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID84556426
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Nameethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2ncnc(NCc3cccc(C(F)(F)F)c3)c12
InChIInChI=1S/C17H14F3N3O2S/c1-2-25-16(24)12-8-26-15-13(12)14(22-9-23-15)21-7-10-4-3-5-11(6-10)17(18,19)20/h3-6,8-9H,2,7H2,1H3,(H,21,22,23)
InChIKeyYMIZQJQCPJQAPL-UHFFFAOYSA-N
XLogP4.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-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

ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1473452
ethyl 8-amino-4-[[3-(trifluoromethyl)phenyl]methylamino]quinoline-3-carboxylate
CID 10068907
ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102749
6-chloro-5-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 63729574
4-[[3-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
CID 66762390
ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3312941
ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 56687059
6-ethyl-5-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 103867430
ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate
CID 108775811
6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine
CID 62663421
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 134032211

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate (CID 84556426) is ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2ncnc(NCc3cccc(C(F)(F)F)c3)c12.
What is the InChIKey of ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is YMIZQJQCPJQAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-2-25-16(24)12-8-26-15-13(12)14(22-9-23-15)21-7-10-4-3-5-11(6-10)17(18,19)20/h3-6,8-9H,2,7H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 84556426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).