diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate

C19H21NO7S2 — CID 3984044

IUPACdiethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2ccc(C)s2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H21NO7S2/c1-5-25-18(23)14-11(4)15(19(24)26-6-2)29-16(14)20-13(21)9-27-17(22)12-8-7-10(3)28-12/h7-8H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyQJQSRHNILWSYTH-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.58
Rot. Bonds8

About diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 3984044) has the molecular formula C19H21NO7S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID3984044
Molecular FormulaC19H21NO7S2
Molecular Weight439.51 g/mol
Exact Mass439.08
IUPAC Namediethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2ccc(C)s2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H21NO7S2/c1-5-25-18(23)14-11(4)15(19(24)26-6-2)29-16(14)20-13(21)9-27-17(22)12-8-7-10(3)28-12/h7-8H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyQJQSRHNILWSYTH-UHFFFAOYSA-N
XLogP3.58
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2640489
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
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 5-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16520809
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 29485146
diethyl 3-methyl-5-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 16514591
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2628097
ethyl 5-ethyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7505156
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
diethyl 5-[[2-(5-bromopyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2680713

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate (CID 3984044) is diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)c2ccc(C)s2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is QJQSRHNILWSYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S2/c1-5-25-18(23)14-11(4)15(19(24)26-6-2)29-16(14)20-13(21)9-27-17(22)12-8-7-10(3)28-12/h7-8H,5-6,9H2,1-4H3,(H,20,21).
What are the key properties of diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 439.51 g/mol, XLogP of 3.58, 8 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-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 3984044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).