ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate

C17H19F3N4O4S — CID 19534677

IUPACethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)cc2C)sc(C(N)=O)c1C
InChIInChI=1S/C17H19F3N4O4S/c1-5-28-16(27)11-8(3)12(13(21)25)29-15(11)22-14(26)9(4)24-7(2)6-10(23-24)17(18,19)20/h6,9H,5H2,1-4H3,(H2,21,25)(H,22,26)
InChIKeyWWHYMLWRKKWXOF-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.06
Rot. Bonds6

About ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate

ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate (PubChem CID 19534677) has the molecular formula C17H19F3N4O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
PubChem CID19534677
Molecular FormulaC17H19F3N4O4S
Molecular Weight432.42 g/mol
Exact Mass432.11
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)cc2C)sc(C(N)=O)c1C
InChIInChI=1S/C17H19F3N4O4S/c1-5-28-16(27)11-8(3)12(13(21)25)29-15(11)22-14(26)9(4)24-7(2)6-10(23-24)17(18,19)20/h6,9H,5H2,1-4H3,(H2,21,25)(H,22,26)
InChIKeyWWHYMLWRKKWXOF-UHFFFAOYSA-N
XLogP3.06
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534664
propan-2-yl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534675
ethyl 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19534652
2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19539358
ethyl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563852
diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535378
diethyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535254
(2S)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026272
2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19487978
ethyl 5-carbamoyl-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
CID 19455790
N-[2-(diethylamino)ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534882
diethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533334

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate (CID 19534677) is ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)cc2C)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate?
The InChIKey is WWHYMLWRKKWXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4S/c1-5-28-16(27)11-8(3)12(13(21)25)29-15(11)22-14(26)9(4)24-7(2)6-10(23-24)17(18,19)20/h6,9H,5H2,1-4H3,(H2,21,25)(H,22,26).
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate has a molecular weight of 432.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19534677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).