ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C22H26ClN3O5S — CID 6904990

IUPACethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)CO/N=C/C(=O)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C22H26ClN3O5S/c1-6-30-22(29)15-9-17(12(2)3)32-21(15)26-19(28)11-31-24-10-18(27)25-20-14(5)7-13(4)8-16(20)23/h7-10,12H,6,11H2,1-5H3,(H,25,27)(H,26,28)/b24-10+
InChIKeyGNXPDLDDIWKYSY-YSURURNPSA-N
MW479.99 g/mol
LogP4.90
Rot. Bonds9

About ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 6904990) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID6904990
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Nameethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)CO/N=C/C(=O)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C22H26ClN3O5S/c1-6-30-22(29)15-9-17(12(2)3)32-21(15)26-19(28)11-31-24-10-18(27)25-20-14(5)7-13(4)8-16(20)23/h7-10,12H,6,11H2,1-5H3,(H,25,27)(H,26,28)/b24-10+
InChIKeyGNXPDLDDIWKYSY-YSURURNPSA-N
XLogP4.90
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-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-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 6905297
2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide
CID 3995977
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
CID 5002103
2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 129449231
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 4269855
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7916277
ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7860663
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
N-(2-chloro-4,6-dimethylphenyl)-2-[(E)-thiophen-2-ylmethylideneamino]oxyacetamide
CID 46697978
ethyl 2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 9050241
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
ethyl 2-[[2-(4-carbamoylphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7893415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 6904990) is ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)CO/N=C/C(=O)Nc1c(C)cc(C)cc1Cl.
What is the InChIKey of ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is GNXPDLDDIWKYSY-YSURURNPSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-6-30-22(29)15-9-17(12(2)3)32-21(15)26-19(28)11-31-24-10-18(27)25-20-14(5)7-13(4)8-16(20)23/h7-10,12H,6,11H2,1-5H3,(H,25,27)(H,26,28)/b24-10+.
What are the key properties of ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 479.99 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 6904990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).