dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

C18H18N2O6S — CID 28694131

IUPACdimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CNC(=O)c2ccccc2)c(C(=O)OC)c1C
InChIInChI=1S/C18H18N2O6S/c1-10-13(17(23)25-2)16(27-14(10)18(24)26-3)20-12(21)9-19-15(22)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZQLJHZPEMWFASS-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.00
Rot. Bonds6

About dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 28694131) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID28694131
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Namedimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CNC(=O)c2ccccc2)c(C(=O)OC)c1C
InChIInChI=1S/C18H18N2O6S/c1-10-13(17(23)25-2)16(27-14(10)18(24)26-3)20-12(21)9-19-15(22)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZQLJHZPEMWFASS-UHFFFAOYSA-N
XLogP2.00
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
CID 982691
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
dimethyl 5-[[2-(2-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9080610
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
dimethyl 3-methyl-5-[[2-(2-methylsulfanylanilino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 24562360
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7762726
dimethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1221956
dimethyl 3-methyl-5-(pyridine-3-carbonylamino)thiophene-2,4-dicarboxylate
CID 896695
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 28694131) is dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CNC(=O)c2ccccc2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ZQLJHZPEMWFASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-10-13(17(23)25-2)16(27-14(10)18(24)26-3)20-12(21)9-19-15(22)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 390.42 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 28694131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).