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

C16H12F3N3O2S — CID 11291556

IUPACethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(C(F)(F)F)cc3)nc(N)nc2s1
InChIInChI=1S/C16H12F3N3O2S/c1-2-24-14(23)11-7-10-12(21-15(20)22-13(10)25-11)8-3-5-9(6-4-8)16(17,18)19/h3-7H,2H2,1H3,(H2,20,21,22)
InChIKeyCPPMZRCDDGLVPW-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.14
Rot. Bonds3

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

ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 11291556) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID11291556
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Nameethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(C(F)(F)F)cc3)nc(N)nc2s1
InChIInChI=1S/C16H12F3N3O2S/c1-2-24-14(23)11-7-10-12(21-15(20)22-13(10)25-11)8-3-5-9(6-4-8)16(17,18)19/h3-7H,2H2,1H3,(H2,20,21,22)
InChIKeyCPPMZRCDDGLVPW-UHFFFAOYSA-N
XLogP4.14
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 11291556) is ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(-c3ccc(C(F)(F)F)cc3)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CPPMZRCDDGLVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-2-24-14(23)11-7-10-12(21-15(20)22-13(10)25-11)8-3-5-9(6-4-8)16(17,18)19/h3-7H,2H2,1H3,(H2,20,21,22).
What are the key properties of ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 367.35 g/mol, XLogP of 4.14, 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-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 11291556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).