2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate

C15H14F3N3O5S — CID 19508131

IUPAC2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)OC)c1C
InChIInChI=1S/C15H14F3N3O5S/c1-4-26-14(24)10-6(2)9(13(23)25-3)12(27-10)19-11(22)7-5-8(21-20-7)15(16,17)18/h5H,4H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZKHRSXVKMVKIHH-UHFFFAOYSA-N
MW405.35 g/mol
LogP3.01
Rot. Bonds5

About 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19508131) has the molecular formula C15H14F3N3O5S and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19508131
Molecular FormulaC15H14F3N3O5S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)OC)c1C
InChIInChI=1S/C15H14F3N3O5S/c1-4-26-14(24)10-6(2)9(13(23)25-3)12(27-10)19-11(22)7-5-8(21-20-7)15(16,17)18/h5H,4H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZKHRSXVKMVKIHH-UHFFFAOYSA-N
XLogP3.01
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19508131) is 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is ZKHRSXVKMVKIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O5S/c1-4-26-14(24)10-6(2)9(13(23)25-3)12(27-10)19-11(22)7-5-8(21-20-7)15(16,17)18/h5H,4H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 405.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19508131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).