diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate

C25H26N2O7S — CID 29486238

IUPACdiethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)CCc2ccc3ccccc3n2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H26N2O7S/c1-4-32-24(30)21-15(3)22(25(31)33-5-2)35-23(21)27-19(28)14-34-20(29)13-12-17-11-10-16-8-6-7-9-18(16)26-17/h6-11H,4-5,12-14H2,1-3H3,(H,27,28)
InChIKeyMVCQDQFAUBKKJA-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.07
Rot. Bonds10

About diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 29486238) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID29486238
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Namediethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)CCc2ccc3ccccc3n2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H26N2O7S/c1-4-32-24(30)21-15(3)22(25(31)33-5-2)35-23(21)27-19(28)14-34-20(29)13-12-17-11-10-16-8-6-7-9-18(16)26-17/h6-11H,4-5,12-14H2,1-3H3,(H,27,28)
InChIKeyMVCQDQFAUBKKJA-UHFFFAOYSA-N
XLogP4.07
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2680634
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
ethyl 5-acetyl-4-methyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628944
diethyl 3-methyl-5-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 2383327
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-quinolin-2-ylpropanoate
CID 29486304
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 5031541
diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 41466445
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate (CID 29486238) is diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)CCc2ccc3ccccc3n2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is MVCQDQFAUBKKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-4-32-24(30)21-15(3)22(25(31)33-5-2)35-23(21)27-19(28)14-34-20(29)13-12-17-11-10-16-8-6-7-9-18(16)26-17/h6-11H,4-5,12-14H2,1-3H3,(H,27,28).
What are the key properties of diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 498.56 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 29486238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).