methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate

C31H27NO7S — CID 23958821

IUPACmethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc(-c3ccc(C)cc3)cc2)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C31H27NO7S/c1-18-4-7-21(8-5-18)22-9-11-23(12-10-22)30(34)37-16-27(33)32-29-28(31(35)36-3)24(19(2)40-29)14-20-6-13-25-26(15-20)39-17-38-25/h4-13,15H,14,16-17H2,1-3H3,(H,32,33)
InChIKeyGUIFJHJFQVQNJF-UHFFFAOYSA-N
MW557.62 g/mol
LogP5.93
Rot. Bonds8

About methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate

methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 23958821) has the molecular formula C31H27NO7S and a molecular weight of 557.62 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID23958821
Molecular FormulaC31H27NO7S
Molecular Weight557.62 g/mol
Exact Mass557.15
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc(-c3ccc(C)cc3)cc2)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C31H27NO7S/c1-18-4-7-21(8-5-18)22-9-11-23(12-10-22)30(34)37-16-27(33)32-29-28(31(35)36-3)24(19(2)40-29)14-20-6-13-25-26(15-20)39-17-38-25/h4-13,15H,14,16-17H2,1-3H3,(H,32,33)
InChIKeyGUIFJHJFQVQNJF-UHFFFAOYSA-N
XLogP5.93
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-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 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-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23881606
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23770053
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23965707
ethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2,2-diphenylacetyl)oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 42952487
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-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 4215721
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149
ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate
CID 23819980
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
ethyl 4-ethyl-2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 2538034

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 23958821) is methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc(-c3ccc(C)cc3)cc2)sc(C)c1Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is GUIFJHJFQVQNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO7S/c1-18-4-7-21(8-5-18)22-9-11-23(12-10-22)30(34)37-16-27(33)32-29-28(31(35)36-3)24(19(2)40-29)14-20-6-13-25-26(15-20)39-17-38-25/h4-13,15H,14,16-17H2,1-3H3,(H,32,33).
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 557.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 23958821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).