4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H27NO7S — CID 19180816

IUPAC4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(OCC)cc2)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C22H27NO7S/c1-6-27-15-8-10-16(11-9-15)29-12-17(24)23-20-18(21(25)28-7-2)14(5)19(31-20)22(26)30-13(3)4/h8-11,13H,6-7,12H2,1-5H3,(H,23,24)
InChIKeyRQXTUOVKVZENRL-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.21
Rot. Bonds10

About 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19180816) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19180816
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(OCC)cc2)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C22H27NO7S/c1-6-27-15-8-10-16(11-9-15)29-12-17(24)23-20-18(21(25)28-7-2)14(5)19(31-20)22(26)30-13(3)4/h8-11,13H,6-7,12H2,1-5H3,(H,23,24)
InChIKeyRQXTUOVKVZENRL-UHFFFAOYSA-N
XLogP4.21
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

dipropan-2-yl 5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5166720
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate
CID 19191468
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992
ethyl 4-carbamoyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 7521258
diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1051153
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19180816) is 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(OCC)cc2)sc(C(=O)OC(C)C)c1C.
What is the InChIKey of 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is RQXTUOVKVZENRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-6-27-15-8-10-16(11-9-15)29-12-17(24)23-20-18(21(25)28-7-2)14(5)19(31-20)22(26)30-13(3)4/h8-11,13H,6-7,12H2,1-5H3,(H,23,24).
What are the key properties of 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 449.53 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19180816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).