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

C21H15Cl3N2O5S — CID 16509025

IUPAC[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C21H15Cl3N2O5S/c1-2-30-21(29)19-13(8-14(32-19)11-6-4-3-5-7-11)26-15(27)10-31-20(28)18-17(24)16(23)12(22)9-25-18/h3-9H,2,10H2,1H3,(H,26,27)
InChIKeyXUDNYMVFPCWNGZ-UHFFFAOYSA-N
MW513.79 g/mol
LogP5.74
Rot. Bonds7

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

[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16509025) has the molecular formula C21H15Cl3N2O5S and a molecular weight of 513.79 g/mol. Its IUPAC name is [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16509025
Molecular FormulaC21H15Cl3N2O5S
Molecular Weight513.79 g/mol
Exact Mass511.98
IUPAC Name[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C21H15Cl3N2O5S/c1-2-30-21(29)19-13(8-14(32-19)11-6-4-3-5-7-11)26-15(27)10-31-20(28)18-17(24)16(23)12(22)9-25-18/h3-9H,2,10H2,1H3,(H,26,27)
InChIKeyXUDNYMVFPCWNGZ-UHFFFAOYSA-N
XLogP5.74
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.79
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 3911504
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 30394191
ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 4857796
ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103912
ethyl 5-phenyl-3-[[2-[2-[(2-phenylacetyl)amino]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 30195276
ethyl 5-phenyl-3-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 18267403
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
ethyl 3-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 41139431
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 41156292

Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 16509025) is [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is XUDNYMVFPCWNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N2O5S/c1-2-30-21(29)19-13(8-14(32-19)11-6-4-3-5-7-11)26-15(27)10-31-20(28)18-17(24)16(23)12(22)9-25-18/h3-9H,2,10H2,1H3,(H,26,27).
What are the key properties of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 513.79 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16509025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).