ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

C18H16F3N3O2S — CID 89069799

IUPACethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1Cc2c(/C=C/c3ccc(C(F)(F)F)cc3)nc(N)nc2S1
InChIInChI=1S/C18H16F3N3O2S/c1-2-26-16(25)14-9-12-13(23-17(22)24-15(12)27-14)8-5-10-3-6-11(7-4-10)18(19,20)21/h3-8,14H,2,9H2,1H3,(H2,22,23,24)/b8-5+
InChIKeyNBSZPFZFOLFKES-VMPITWQZSA-N
MW395.41 g/mol
LogP3.83
Rot. Bonds4

About ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 89069799) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID89069799
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Nameethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1Cc2c(/C=C/c3ccc(C(F)(F)F)cc3)nc(N)nc2S1
InChIInChI=1S/C18H16F3N3O2S/c1-2-26-16(25)14-9-12-13(23-17(22)24-15(12)27-14)8-5-10-3-6-11(7-4-10)18(19,20)21/h3-8,14H,2,9H2,1H3,(H2,22,23,24)/b8-5+
InChIKeyNBSZPFZFOLFKES-VMPITWQZSA-N
XLogP3.83
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.83
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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate (CID 89069799) is ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1Cc2c(/C=C/c3ccc(C(F)(F)F)cc3)nc(N)nc2S1.
What is the InChIKey of ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NBSZPFZFOLFKES-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-2-26-16(25)14-9-12-13(23-17(22)24-15(12)27-14)8-5-10-3-6-11(7-4-10)18(19,20)21/h3-8,14H,2,9H2,1H3,(H2,22,23,24)/b8-5+.
What are the key properties of ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 89069799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).