ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate

C27H26N2O8S — CID 3373413

IUPACethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccccc2)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H26N2O8S/c1-3-34-27(33)24-19(11-17-9-10-20-21(12-17)37-15-36-20)16(2)38-26(24)29-22(30)14-35-23(31)13-28-25(32)18-7-5-4-6-8-18/h4-10,12H,3,11,13-15H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyUIQZMABZWRTLAN-UHFFFAOYSA-N
MW538.58 g/mol
LogP3.46
Rot. Bonds10

About ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate

ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate (PubChem CID 3373413) has the molecular formula C27H26N2O8S and a molecular weight of 538.58 g/mol. Its IUPAC name is ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
PubChem CID3373413
Molecular FormulaC27H26N2O8S
Molecular Weight538.58 g/mol
Exact Mass538.14
IUPAC Nameethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccccc2)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H26N2O8S/c1-3-34-27(33)24-19(11-17-9-10-20-21(12-17)37-15-36-20)16(2)38-26(24)29-22(30)14-35-23(31)13-28-25(32)18-7-5-4-6-8-18/h4-10,12H,3,11,13-15H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyUIQZMABZWRTLAN-UHFFFAOYSA-N
XLogP3.46
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2,2-diphenylacetyl)oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 42952487
ethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 4215721
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23770053
methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
CID 23822163
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23992463
methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23958821
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23881606
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23965707
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
ethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41107755
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
CID 4111420
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate (CID 3373413) is ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccccc2)sc(C)c1Cc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate?
The InChIKey is UIQZMABZWRTLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8S/c1-3-34-27(33)24-19(11-17-9-10-20-21(12-17)37-15-36-20)16(2)38-26(24)29-22(30)14-35-23(31)13-28-25(32)18-7-5-4-6-8-18/h4-10,12H,3,11,13-15H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate has a molecular weight of 538.58 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 3373413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).