ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate

C18H13F3N2O2S — CID 68868865

IUPACethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccnc(-c3cccc(C(F)(F)F)c3)n2)s1
InChIInChI=1S/C18H13F3N2O2S/c1-2-25-17(24)15-7-6-14(26-15)13-8-9-22-16(23-13)11-4-3-5-12(10-11)18(19,20)21/h3-10H,2H2,1H3
InChIKeyMUNWDTSQWJYTNS-UHFFFAOYSA-N
MW378.38 g/mol
LogP5.07
Rot. Bonds4

About ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate

ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate (PubChem CID 68868865) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate
PubChem CID68868865
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Nameethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccnc(-c3cccc(C(F)(F)F)c3)n2)s1
InChIInChI=1S/C18H13F3N2O2S/c1-2-25-17(24)15-7-6-14(26-15)13-8-9-22-16(23-13)11-4-3-5-12(10-11)18(19,20)21/h3-10H,2H2,1H3
InChIKeyMUNWDTSQWJYTNS-UHFFFAOYSA-N
XLogP5.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate (CID 68868865) is ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate is CCOC(=O)c1ccc(-c2ccnc(-c3cccc(C(F)(F)F)c3)n2)s1.
What is the InChIKey of ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate?
The InChIKey is MUNWDTSQWJYTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-2-25-17(24)15-7-6-14(26-15)13-8-9-22-16(23-13)11-4-3-5-12(10-11)18(19,20)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate?
ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 68868865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).