ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

C23H17ClN2O5S — CID 23770991

IUPACethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C23H17ClN2O5S/c1-2-30-23(29)20-17(16-5-3-4-6-18(16)24)13-32-21(20)26-19(27)12-31-22(28)15-9-7-14(11-25)8-10-15/h3-10,13H,2,12H2,1H3,(H,26,27)
InChIKeyYXUHAHNTQSXYSO-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.91
Rot. Bonds7

About ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 23770991) has the molecular formula C23H17ClN2O5S and a molecular weight of 468.92 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID23770991
Molecular FormulaC23H17ClN2O5S
Molecular Weight468.92 g/mol
Exact Mass468.05
IUPAC Nameethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C23H17ClN2O5S/c1-2-30-23(29)20-17(16-5-3-4-6-18(16)24)13-32-21(20)26-19(27)12-31-22(28)15-9-7-14(11-25)8-10-15/h3-10,13H,2,12H2,1H3,(H,26,27)
InChIKeyYXUHAHNTQSXYSO-UHFFFAOYSA-N
XLogP4.91
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] furan-3-carboxylate
CID 46649168
ethyl 2-acetamido-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2354399
ethyl 4-(2-chlorophenyl)-2-[[2-(2-hydroxy-2-phenylacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 23761318
[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031853
ethyl 2-[[2-[2-(4-cyanophenoxy)acetyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23732804
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 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 38670882
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 5032958
ethyl 2-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16511725
ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18275006
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 23770991) is ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is YXUHAHNTQSXYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O5S/c1-2-30-23(29)20-17(16-5-3-4-6-18(16)24)13-32-21(20)26-19(27)12-31-22(28)15-9-7-14(11-25)8-10-15/h3-10,13H,2,12H2,1H3,(H,26,27).
What are the key properties of ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 468.92 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 23770991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).