ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate

C21H17Cl2NO4S — CID 2382749

IUPACethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl2NO4S/c1-2-27-21(26)18-14(13-7-4-3-5-8-13)12-29-20(18)24-17(25)11-28-16-10-6-9-15(22)19(16)23/h3-10,12H,2,11H2,1H3,(H,24,25)
InChIKeyHVXXBCCMTUAAIE-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.92
Rot. Bonds7

About ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2382749) has the molecular formula C21H17Cl2NO4S and a molecular weight of 450.34 g/mol. Its IUPAC name is ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2382749
Molecular FormulaC21H17Cl2NO4S
Molecular Weight450.34 g/mol
Exact Mass449.03
IUPAC Nameethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl2NO4S/c1-2-27-21(26)18-14(13-7-4-3-5-8-13)12-29-20(18)24-17(25)11-28-16-10-6-9-15(22)19(16)23/h3-10,12H,2,11H2,1H3,(H,24,25)
InChIKeyHVXXBCCMTUAAIE-UHFFFAOYSA-N
XLogP5.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 987083
2-[[2-(2-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxamide
CID 4135786
ethyl 2-[[2-(2-chlorophenoxy)acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 3430221
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 46480324
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 2-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16511725
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18275006
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 28859679
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 2382749) is ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1cccc(Cl)c1Cl.
What is the InChIKey of ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is HVXXBCCMTUAAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO4S/c1-2-27-21(26)18-14(13-7-4-3-5-8-13)12-29-20(18)24-17(25)11-28-16-10-6-9-15(22)19(16)23/h3-10,12H,2,11H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 450.34 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2382749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).