[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C17H16Cl3N3O5S — CID 3317409

IUPAC[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)sc(C)c1C
InChIInChI=1S/C17H16Cl3N3O5S/c1-4-27-16(25)9-6(2)7(3)29-15(9)22-8(24)5-28-17(26)13-10(18)12(21)11(19)14(20)23-13/h4-5H2,1-3H3,(H2,21,23)(H,22,24)
InChIKeyNEKGJLBUGAIKBF-UHFFFAOYSA-N
MW480.76 g/mol
LogP4.27
Rot. Bonds6

About [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 3317409) has the molecular formula C17H16Cl3N3O5S and a molecular weight of 480.76 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID3317409
Molecular FormulaC17H16Cl3N3O5S
Molecular Weight480.76 g/mol
Exact Mass478.99
IUPAC Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)sc(C)c1C
InChIInChI=1S/C17H16Cl3N3O5S/c1-4-27-16(25)9-6(2)7(3)29-15(9)22-8(24)5-28-17(26)13-10(18)12(21)11(19)14(20)23-13/h4-5H2,1-3H3,(H2,21,23)(H,22,24)
InChIKeyNEKGJLBUGAIKBF-UHFFFAOYSA-N
XLogP4.27
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.76
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 3317409) is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)sc(C)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is NEKGJLBUGAIKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N3O5S/c1-4-27-16(25)9-6(2)7(3)29-15(9)22-8(24)5-28-17(26)13-10(18)12(21)11(19)14(20)23-13/h4-5H2,1-3H3,(H2,21,23)(H,22,24).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 480.76 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 3317409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).