[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate

C24H18ClN3O5S — CID 30031853

IUPAC[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C24H18ClN3O5S/c1-2-32-24(31)21-15(14-7-3-4-8-16(14)25)13-34-22(21)28-20(29)12-33-23(30)19-11-26-17-9-5-6-10-18(17)27-19/h3-11,13H,2,12H2,1H3,(H,28,29)
InChIKeyTVQNWICJXFUDJT-UHFFFAOYSA-N
MW495.94 g/mol
LogP4.98
Rot. Bonds7

About [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate

[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate (PubChem CID 30031853) has the molecular formula C24H18ClN3O5S and a molecular weight of 495.94 g/mol. Its IUPAC name is [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate
PubChem CID30031853
Molecular FormulaC24H18ClN3O5S
Molecular Weight495.94 g/mol
Exact Mass495.07
IUPAC Name[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C24H18ClN3O5S/c1-2-32-24(31)21-15(14-7-3-4-8-16(14)25)13-34-22(21)28-20(29)12-33-23(30)19-11-26-17-9-5-6-10-18(17)27-19/h3-11,13H,2,12H2,1H3,(H,28,29)
InChIKeyTVQNWICJXFUDJT-UHFFFAOYSA-N
XLogP4.98
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2354399
[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] furan-3-carboxylate
CID 46649168
ethyl 4-(2-chlorophenyl)-2-[[2-(2-hydroxy-2-phenylacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 23761318
ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 23770991
ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2448230
ethyl quinoxaline-2-carboxylate
CID 582701
[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477607
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 23903486
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
[2-oxo-2-(2-phenylanilino)ethyl] quinoxaline-2-carboxylate
CID 30031920

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate?
The IUPAC name of [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate (CID 30031853) is [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate.
What is the SMILES notation for [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate?
The canonical SMILES for [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate is CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1cnc2ccccc2n1.
What is the InChIKey of [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate?
The InChIKey is TVQNWICJXFUDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O5S/c1-2-32-24(31)21-15(14-7-3-4-8-16(14)25)13-34-22(21)28-20(29)12-33-23(30)19-11-26-17-9-5-6-10-18(17)27-19/h3-11,13H,2,12H2,1H3,(H,28,29).
What are the key properties of [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate?
[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate has a molecular weight of 495.94 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate is sourced from PubChem (CID 30031853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).