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

C19H17Cl3N2O7S — CID 2372537

IUPACdiethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C(=O)OCC)c1C
InChIInChI=1S/C19H17Cl3N2O7S/c1-4-29-17(26)11-8(3)15(19(28)30-5-2)32-16(11)24-10(25)7-31-18(27)14-13(22)12(21)9(20)6-23-14/h6H,4-5,7H2,1-3H3,(H,24,25)
InChIKeySFKHLVHYIVMFBL-UHFFFAOYSA-N
MW523.78 g/mol
LogP4.56
Rot. Bonds8

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

diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2372537) has the molecular formula C19H17Cl3N2O7S and a molecular weight of 523.78 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2372537
Molecular FormulaC19H17Cl3N2O7S
Molecular Weight523.78 g/mol
Exact Mass521.98
IUPAC Namediethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C(=O)OCC)c1C
InChIInChI=1S/C19H17Cl3N2O7S/c1-4-29-17(26)11-8(3)15(19(28)30-5-2)32-16(11)24-10(25)7-31-18(27)14-13(22)12(21)9(20)6-23-14/h6H,4-5,7H2,1-3H3,(H,24,25)
InChIKeySFKHLVHYIVMFBL-UHFFFAOYSA-N
XLogP4.56
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.78
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate (CID 2372537) is diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is SFKHLVHYIVMFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O7S/c1-4-29-17(26)11-8(3)15(19(28)30-5-2)32-16(11)24-10(25)7-31-18(27)14-13(22)12(21)9(20)6-23-14/h6H,4-5,7H2,1-3H3,(H,24,25).
What are the key properties of diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 523.78 g/mol, XLogP of 4.56, 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-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2372537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).