diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H29NO6S — CID 1051158

IUPACdiethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccccc2C(C)(C)C)c(C(=O)OCC)c1C
InChIInChI=1S/C23H29NO6S/c1-7-28-21(26)18-14(3)19(22(27)29-8-2)31-20(18)24-17(25)13-30-16-12-10-9-11-15(16)23(4,5)6/h9-12H,7-8,13H2,1-6H3,(H,24,25)
InChIKeyFXGVSMGOVZQNHG-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.72
Rot. Bonds8

About diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1051158) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1051158
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Namediethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccccc2C(C)(C)C)c(C(=O)OCC)c1C
InChIInChI=1S/C23H29NO6S/c1-7-28-21(26)18-14(3)19(22(27)29-8-2)31-20(18)24-17(25)13-30-16-12-10-9-11-15(16)23(4,5)6/h9-12H,7-8,13H2,1-6H3,(H,24,25)
InChIKeyFXGVSMGOVZQNHG-UHFFFAOYSA-N
XLogP4.72
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1051153
4-O-ethyl 2-O-(2-methoxyethyl) 5-[[2-(2-methoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 26218292
ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1042634
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 1335158
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693999
ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-formylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 7762708
diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 3984044
diethyl 3-methyl-5-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 2383327

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1051158) is diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COc2ccccc2C(C)(C)C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FXGVSMGOVZQNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-7-28-21(26)18-14(3)19(22(27)29-8-2)31-20(18)24-17(25)13-30-16-12-10-9-11-15(16)23(4,5)6/h9-12H,7-8,13H2,1-6H3,(H,24,25).
What are the key properties of diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 447.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1051158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).