4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H22N2O7S — CID 164620751

IUPAC4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(NC(C)=O)cc2)sc(C(=O)OC)c1C
InChIInChI=1S/C20H22N2O7S/c1-5-28-19(25)16-11(2)17(20(26)27-4)30-18(16)22-15(24)10-29-14-8-6-13(7-9-14)21-12(3)23/h6-9H,5,10H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyACDMOURWJGRHPE-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.00
Rot. Bonds8

About 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 164620751) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID164620751
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(NC(C)=O)cc2)sc(C(=O)OC)c1C
InChIInChI=1S/C20H22N2O7S/c1-5-28-19(25)16-11(2)17(20(26)27-4)30-18(16)22-15(24)10-29-14-8-6-13(7-9-14)21-12(3)23/h6-9H,5,10H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyACDMOURWJGRHPE-UHFFFAOYSA-N
XLogP3.00
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

methyl 2-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511
Ethyl 5-amino-4-((2-methoxyphenyl)carbamoyl)-3-methylthiophene-2-carboxylate
CID 828966
Ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-C]pyridine-3-carboxylate
CID 2314843
Ethyl 5-acetyl-4-methyl-2-{[(2-nitrophenoxy)acetyl]amino}thiophene-3-carboxylate
CID 1631145
Ethyl 2-amino-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714560
Ethyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 709464
5-(4-Fluoro-phenylcarbamoyl)-2-[(furan-2-carbonyl)-amino]-4-methyl-thiophene-3-carboxylic acid methyl ester
CID 650344
Ethyl 5-ethyl-2-{[(2-methylphenoxy)acetyl]amino}-3-thiophenecarboxylate
CID 776596
Ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 846401
Ethyl 2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 978678
Methyl 2-acetamido-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071060
Ethyl 5-acetyl-4-methyl-2-(2-phenoxyacetamido)thiophene-3-carboxylate
CID 1105822

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 164620751) is 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(NC(C)=O)cc2)sc(C(=O)OC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ACDMOURWJGRHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-5-28-19(25)16-11(2)17(20(26)27-4)30-18(16)22-15(24)10-29-14-8-6-13(7-9-14)21-12(3)23/h6-9H,5,10H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 434.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 164620751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).