diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate

C22H27NO6S — CID 1051153

IUPACdiethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccccc2C(C)C)c(C(=O)OCC)c1C
InChIInChI=1S/C22H27NO6S/c1-6-27-21(25)18-14(5)19(22(26)28-7-2)30-20(18)23-17(24)12-29-16-11-9-8-10-15(16)13(3)4/h8-11,13H,6-7,12H2,1-5H3,(H,23,24)
InChIKeyMJXYJMZAJZZEDX-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.55
Rot. Bonds9

About diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 1051153) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID1051153
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Namediethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccccc2C(C)C)c(C(=O)OCC)c1C
InChIInChI=1S/C22H27NO6S/c1-6-27-21(25)18-14(5)19(22(26)28-7-2)30-20(18)23-17(24)12-29-16-11-9-8-10-15(16)13(3)4/h8-11,13H,6-7,12H2,1-5H3,(H,23,24)
InChIKeyMJXYJMZAJZZEDX-UHFFFAOYSA-N
XLogP4.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1051158
4-O-ethyl 2-O-(2-methoxyethyl) 5-[[2-(2-methoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 26218292
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
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
ethyl 5-phenyl-2-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 35569915
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
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 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate (CID 1051153) is diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COc2ccccc2C(C)C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is MJXYJMZAJZZEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-6-27-21(25)18-14(5)19(22(26)28-7-2)30-20(18)23-17(24)12-29-16-11-9-8-10-15(16)13(3)4/h8-11,13H,6-7,12H2,1-5H3,(H,23,24).
What are the key properties of diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 433.53 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1051153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).