diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate

C20H23NO6S — CID 1050664

IUPACdiethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCOc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H23NO6S/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)28-18(16)21-15(22)11-12-27-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,21,22)
InChIKeyMYUWUIBVFZNSPG-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.82
Rot. Bonds9

About diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 1050664) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
PubChem CID1050664
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Namediethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCOc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H23NO6S/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)28-18(16)21-15(22)11-12-27-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,21,22)
InChIKeyMYUWUIBVFZNSPG-UHFFFAOYSA-N
XLogP3.82
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
CID 28694410
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 110502698
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate (CID 1050664) is diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCOc2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is MYUWUIBVFZNSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)28-18(16)21-15(22)11-12-27-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,21,22).
What are the key properties of diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 405.47 g/mol, XLogP of 3.82, 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-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1050664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).