ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate

C15H13F3N2O2S2 — CID 1484748

IUPACethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O2S2/c1-3-22-13(21)11-8-19-14(23-2)20-12(11)24-10-6-4-5-9(7-10)15(16,17)18/h4-8H,3H2,1-2H3
InChIKeyRBBSUXUPIDSLTJ-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.55
Rot. Bonds5

About ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 1484748) has the molecular formula C15H13F3N2O2S2 and a molecular weight of 374.41 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate
PubChem CID1484748
Molecular FormulaC15H13F3N2O2S2
Molecular Weight374.41 g/mol
Exact Mass374.04
IUPAC Nameethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O2S2/c1-3-22-13(21)11-8-19-14(23-2)20-12(11)24-10-6-4-5-9(7-10)15(16,17)18/h4-8H,3H2,1-2H3
InChIKeyRBBSUXUPIDSLTJ-UHFFFAOYSA-N
XLogP4.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate (CID 1484748) is ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is RBBSUXUPIDSLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S2/c1-3-22-13(21)11-8-19-14(23-2)20-12(11)24-10-6-4-5-9(7-10)15(16,17)18/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1484748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).