methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate

C26H25NO9S — CID 23770053

IUPACmethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)COc2ccccc2OC)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H25NO9S/c1-15-17(10-16-8-9-20-21(11-16)36-14-35-20)24(26(30)32-3)25(37-15)27-22(28)12-34-23(29)13-33-19-7-5-4-6-18(19)31-2/h4-9,11H,10,12-14H2,1-3H3,(H,27,28)
InChIKeyQZAYKJWAHDXIFW-UHFFFAOYSA-N
MW527.55 g/mol
LogP3.73
Rot. Bonds10

About methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 23770053) has the molecular formula C26H25NO9S and a molecular weight of 527.55 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID23770053
Molecular FormulaC26H25NO9S
Molecular Weight527.55 g/mol
Exact Mass527.13
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)COc2ccccc2OC)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H25NO9S/c1-15-17(10-16-8-9-20-21(11-16)36-14-35-20)24(26(30)32-3)25(37-15)27-22(28)12-34-23(29)13-33-19-7-5-4-6-18(19)31-2/h4-9,11H,10,12-14H2,1-3H3,(H,27,28)
InChIKeyQZAYKJWAHDXIFW-UHFFFAOYSA-N
XLogP3.73
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23881606
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-(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
ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
CID 3373413
methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
CID 23822163
ethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2,2-diphenylacetyl)oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 42952487
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23965707
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
methyl 2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate (CID 23770053) is methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)COc2ccccc2OC)sc(C)c1Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is QZAYKJWAHDXIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO9S/c1-15-17(10-16-8-9-20-21(11-16)36-14-35-20)24(26(30)32-3)25(37-15)27-22(28)12-34-23(29)13-33-19-7-5-4-6-18(19)31-2/h4-9,11H,10,12-14H2,1-3H3,(H,27,28).
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 527.55 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 23770053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).