ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate

C26H25F3N2O5S — CID 4518471

IUPACethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC(C)C(=O)Nc3ccccc3C(F)(F)F)cc2)sc(C)c1C
InChIInChI=1S/C26H25F3N2O5S/c1-5-35-25(34)21-14(2)16(4)37-24(21)31-23(33)17-10-12-18(13-11-17)36-15(3)22(32)30-20-9-7-6-8-19(20)26(27,28)29/h6-13,15H,5H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyJOXKMZFLGIBYPI-UHFFFAOYSA-N
MW534.56 g/mol
LogP6.22
Rot. Bonds8

About ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate (PubChem CID 4518471) has the molecular formula C26H25F3N2O5S and a molecular weight of 534.56 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
PubChem CID4518471
Molecular FormulaC26H25F3N2O5S
Molecular Weight534.56 g/mol
Exact Mass534.14
IUPAC Nameethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC(C)C(=O)Nc3ccccc3C(F)(F)F)cc2)sc(C)c1C
InChIInChI=1S/C26H25F3N2O5S/c1-5-35-25(34)21-14(2)16(4)37-24(21)31-23(33)17-10-12-18(13-11-17)36-15(3)22(32)30-20-9-7-6-8-19(20)26(27,28)29/h6-13,15H,5H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyJOXKMZFLGIBYPI-UHFFFAOYSA-N
XLogP6.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5107555
ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
CID 7905625
ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3377084
diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1044867
diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1184315
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013
ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7905644
2-(4-propan-2-ylphenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 53266331
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4306384
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate (CID 4518471) is ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C(=O)Nc3ccccc3C(F)(F)F)cc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate?
The InChIKey is JOXKMZFLGIBYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O5S/c1-5-35-25(34)21-14(2)16(4)37-24(21)31-23(33)17-10-12-18(13-11-17)36-15(3)22(32)30-20-9-7-6-8-19(20)26(27,28)29/h6-13,15H,5H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate has a molecular weight of 534.56 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4518471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).