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

C26H24N2O8S — CID 23822163

IUPACmethyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cccc(NC(C)=O)c2)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N2O8S/c1-14-19(9-16-7-8-20-21(10-16)36-13-35-20)23(26(32)33-3)24(37-14)28-22(30)12-34-25(31)17-5-4-6-18(11-17)27-15(2)29/h4-8,10-11H,9,12-13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyJOUOTZMCNFSBMB-UHFFFAOYSA-N
MW524.55 g/mol
LogP3.92
Rot. Bonds8

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

methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate (PubChem CID 23822163) has the molecular formula C26H24N2O8S and a molecular weight of 524.55 g/mol. Its IUPAC name is methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
PubChem CID23822163
Molecular FormulaC26H24N2O8S
Molecular Weight524.55 g/mol
Exact Mass524.13
IUPAC Namemethyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cccc(NC(C)=O)c2)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N2O8S/c1-14-19(9-16-7-8-20-21(10-16)36-13-35-20)23(26(32)33-3)24(37-14)28-22(30)12-34-25(31)17-5-4-6-18(11-17)27-15(2)29/h4-8,10-11H,9,12-13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyJOUOTZMCNFSBMB-UHFFFAOYSA-N
XLogP3.92
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23770053
ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
CID 3373413
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23965707
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-(2,2-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
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821154
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2332752
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate (CID 23822163) is methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2cccc(NC(C)=O)c2)sc(C)c1Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate?
The InChIKey is JOUOTZMCNFSBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O8S/c1-14-19(9-16-7-8-20-21(10-16)36-13-35-20)23(26(32)33-3)24(37-14)28-22(30)12-34-25(31)17-5-4-6-18(11-17)27-15(2)29/h4-8,10-11H,9,12-13H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate?
methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate has a molecular weight of 524.55 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 23822163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).