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

C18H20F3N3O5S — CID 19530779

IUPAC2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2ccc(C(F)(F)F)n2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C18H20F3N3O5S/c1-5-28-17(27)14-10(4)13(16(26)29-9(2)3)15(30-14)22-12(25)8-24-7-6-11(23-24)18(19,20)21/h6-7,9H,5,8H2,1-4H3,(H,22,25)
InChIKeySLZXHSLAZPOJIM-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.65
Rot. Bonds7

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

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19530779) has the molecular formula C18H20F3N3O5S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19530779
Molecular FormulaC18H20F3N3O5S
Molecular Weight447.44 g/mol
Exact Mass447.11
IUPAC Name2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2ccc(C(F)(F)F)n2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C18H20F3N3O5S/c1-5-28-17(27)14-10(4)13(16(26)29-9(2)3)15(30-14)22-12(25)8-24-7-6-11(23-24)18(19,20)21/h6-7,9H,5,8H2,1-4H3,(H,22,25)
InChIKeySLZXHSLAZPOJIM-UHFFFAOYSA-N
XLogP3.65
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530772
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19524238
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19523628
butan-2-yl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530816
2-O-ethyl 4-O-propan-2-yl 5-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19549870
2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19526059
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19264515
2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268188
2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504103
diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19520860
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
CID 60812044
1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470567

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 19530779) is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cn2ccc(C(F)(F)F)n2)c(C(=O)OC(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is SLZXHSLAZPOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5S/c1-5-28-17(27)14-10(4)13(16(26)29-9(2)3)15(30-14)22-12(25)8-24-7-6-11(23-24)18(19,20)21/h6-7,9H,5,8H2,1-4H3,(H,22,25).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 447.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19530779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).