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

C27H27NO8S — CID 23881606

IUPACmethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)COc2cc(C)ccc2C)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27NO8S/c1-15-5-6-16(2)21(9-15)33-13-24(30)34-12-23(29)28-26-25(27(31)32-4)19(17(3)37-26)10-18-7-8-20-22(11-18)36-14-35-20/h5-9,11H,10,12-14H2,1-4H3,(H,28,29)
InChIKeyYDRYULPZWMQIDC-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.34
Rot. Bonds9

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

methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 23881606) has the molecular formula C27H27NO8S and a molecular weight of 525.58 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID23881606
Molecular FormulaC27H27NO8S
Molecular Weight525.58 g/mol
Exact Mass525.15
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)COc2cc(C)ccc2C)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27NO8S/c1-15-5-6-16(2)21(9-15)33-13-24(30)34-12-23(29)28-26-25(27(31)32-4)19(17(3)37-26)10-18-7-8-20-22(11-18)36-14-35-20/h5-9,11H,10,12-14H2,1-4H3,(H,28,29)
InChIKeyYDRYULPZWMQIDC-UHFFFAOYSA-N
XLogP4.34
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23770053
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)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23958821
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23992463
methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
CID 23822163
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918852
ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
CID 3373413
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-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35687500
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 2110373

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate (CID 23881606) is methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)COc2cc(C)ccc2C)sc(C)c1Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is YDRYULPZWMQIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO8S/c1-15-5-6-16(2)21(9-15)33-13-24(30)34-12-23(29)28-26-25(27(31)32-4)19(17(3)37-26)10-18-7-8-20-22(11-18)36-14-35-20/h5-9,11H,10,12-14H2,1-4H3,(H,28,29).
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 525.58 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 23881606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).