2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate

C23H26F3NO5S — CID 170358481

IUPAC2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate
SMILESCCC(C(=O)Nc1sc(C(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO5S/c1-7-15(13-9-8-10-14(11-13)23(24,25)26)18(28)27-19-16(20(29)31-6)12(2)17(33-19)21(30)32-22(3,4)5/h8-11,15H,7H2,1-6H3,(H,27,28)
InChIKeyLMJHWYCIUAXHEE-UHFFFAOYSA-N
MW485.52 g/mol
LogP5.95
Rot. Bonds6

About 2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate (PubChem CID 170358481) has the molecular formula C23H26F3NO5S and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate
PubChem CID170358481
Molecular FormulaC23H26F3NO5S
Molecular Weight485.52 g/mol
Exact Mass485.15
IUPAC Name2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate
SMILESCCC(C(=O)Nc1sc(C(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO5S/c1-7-15(13-9-8-10-14(11-13)23(24,25)26)18(28)27-19-16(20(29)31-6)12(2)17(33-19)21(30)32-22(3,4)5/h8-11,15H,7H2,1-6H3,(H,27,28)
InChIKeyLMJHWYCIUAXHEE-UHFFFAOYSA-N
XLogP5.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate
CID 175994368
methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358480
methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
CID 170358546
methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
CID 175994403
N-(2-amino-2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119628819
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 3135261
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110430
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
dimethyl 5-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17304236
N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]butanamide
CID 119388692
ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 2254211

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate (CID 170358481) is 2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate is CCC(C(=O)Nc1sc(C(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is LMJHWYCIUAXHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5S/c1-7-15(13-9-8-10-14(11-13)23(24,25)26)18(28)27-19-16(20(29)31-6)12(2)17(33-19)21(30)32-22(3,4)5/h8-11,15H,7H2,1-6H3,(H,27,28).
What are the key properties of 2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 485.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 170358481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).