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

C17H13F3N2O3S — CID 20963309

IUPACethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Oc3cccc(C(F)(F)F)c3)c2c1C
InChIInChI=1S/C17H13F3N2O3S/c1-3-24-16(23)13-9(2)12-14(21-8-22-15(12)26-13)25-11-6-4-5-10(7-11)17(18,19)20/h4-8H,3H2,1-2H3
InChIKeyNDXBUBFIYQEWDS-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.99
Rot. Bonds4

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

ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 20963309) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID20963309
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Nameethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Oc3cccc(C(F)(F)F)c3)c2c1C
InChIInChI=1S/C17H13F3N2O3S/c1-3-24-16(23)13-9(2)12-14(21-8-22-15(12)26-13)25-11-6-4-5-10(7-11)17(18,19)20/h4-8H,3H2,1-2H3
InChIKeyNDXBUBFIYQEWDS-UHFFFAOYSA-N
XLogP4.99
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate (CID 20963309) is ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Oc3cccc(C(F)(F)F)c3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NDXBUBFIYQEWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-3-24-16(23)13-9(2)12-14(21-8-22-15(12)26-13)25-11-6-4-5-10(7-11)17(18,19)20/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 20963309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).