ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate

C17H11F6N3O2S — CID 11178049

IUPACethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc(N)nc2s1
InChIInChI=1S/C17H11F6N3O2S/c1-2-28-14(27)11-6-9-12(25-15(24)26-13(9)29-11)8-4-3-7(16(18,19)20)5-10(8)17(21,22)23/h3-6H,2H2,1H3,(H2,24,25,26)
InChIKeyFJAAXQHJXVSATF-UHFFFAOYSA-N
MW435.35 g/mol
LogP5.15
Rot. Bonds3

About ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 11178049) has the molecular formula C17H11F6N3O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID11178049
Molecular FormulaC17H11F6N3O2S
Molecular Weight435.35 g/mol
Exact Mass435.05
IUPAC Nameethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc(N)nc2s1
InChIInChI=1S/C17H11F6N3O2S/c1-2-28-14(27)11-6-9-12(25-15(24)26-13(9)29-11)8-4-3-7(16(18,19)20)5-10(8)17(21,22)23/h3-6H,2H2,1H3,(H2,24,25,26)
InChIKeyFJAAXQHJXVSATF-UHFFFAOYSA-N
XLogP5.15
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 11178049) is ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FJAAXQHJXVSATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3O2S/c1-2-28-14(27)11-6-9-12(25-15(24)26-13(9)29-11)8-4-3-7(16(18,19)20)5-10(8)17(21,22)23/h3-6H,2H2,1H3,(H2,24,25,26).
What are the key properties of ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 435.35 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 11178049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).