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

C19H16F3N3O4S — CID 1078242

IUPACethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C
InChIInChI=1S/C19H16F3N3O4S/c1-3-29-18(28)15-10(2)14-16(30-15)23-9-25(17(14)27)8-13(26)24-12-6-4-5-11(7-12)19(20,21)22/h4-7,9H,3,8H2,1-2H3,(H,24,26)
InChIKeyPGDMYFGCAXDJNI-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.60
Rot. Bonds5

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

ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1078242) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1078242
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Nameethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C
InChIInChI=1S/C19H16F3N3O4S/c1-3-29-18(28)15-10(2)14-16(30-15)23-9-25(17(14)27)8-13(26)24-12-6-4-5-11(7-12)19(20,21)22/h4-7,9H,3,8H2,1-2H3,(H,24,26)
InChIKeyPGDMYFGCAXDJNI-UHFFFAOYSA-N
XLogP3.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 1078242) is ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PGDMYFGCAXDJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-3-29-18(28)15-10(2)14-16(30-15)23-9-25(17(14)27)8-13(26)24-12-6-4-5-11(7-12)19(20,21)22/h4-7,9H,3,8H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 439.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1078242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).