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

C17H18F3N3O5S — CID 19508132

IUPAC2-O-ethyl 4-O-propan-2-yl 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(C)C)c1C
InChIInChI=1S/C17H18F3N3O5S/c1-5-27-16(26)12-8(4)11(15(25)28-7(2)3)14(29-12)21-13(24)9-6-10(23-22-9)17(18,19)20/h6-7H,5H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyQSUYZAVMRAYPPB-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.79
Rot. Bonds6

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

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19508132) has the molecular formula C17H18F3N3O5S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19508132
Molecular FormulaC17H18F3N3O5S
Molecular Weight433.41 g/mol
Exact Mass433.09
IUPAC Name2-O-ethyl 4-O-propan-2-yl 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(C)C)c1C
InChIInChI=1S/C17H18F3N3O5S/c1-5-27-16(26)12-8(4)11(15(25)28-7(2)3)14(29-12)21-13(24)9-6-10(23-22-9)17(18,19)20/h6-7H,5H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyQSUYZAVMRAYPPB-UHFFFAOYSA-N
XLogP3.79
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.79
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-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19508132) is 2-O-ethyl 4-O-propan-2-yl 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-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 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(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is QSUYZAVMRAYPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O5S/c1-5-27-16(26)12-8(4)11(15(25)28-7(2)3)14(29-12)21-13(24)9-6-10(23-22-9)17(18,19)20/h6-7H,5H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 433.41 g/mol, XLogP of 3.79, 6 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-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19508132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).