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

C21H18ClNO4S — CID 2851994

IUPACethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO4S/c1-2-26-21(25)19-17(14-6-4-3-5-7-14)13-28-20(19)23-18(24)12-27-16-10-8-15(22)9-11-16/h3-11,13H,2,12H2,1H3,(H,23,24)
InChIKeyILUKBKNLYHVCCM-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.26
Rot. Bonds7

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

ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2851994) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2851994
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Nameethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO4S/c1-2-26-21(25)19-17(14-6-4-3-5-7-14)13-28-20(19)23-18(24)12-27-16-10-8-15(22)9-11-16/h3-11,13H,2,12H2,1H3,(H,23,24)
InChIKeyILUKBKNLYHVCCM-UHFFFAOYSA-N
XLogP5.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 2851994) is ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is ILUKBKNLYHVCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-2-26-21(25)19-17(14-6-4-3-5-7-14)13-28-20(19)23-18(24)12-27-16-10-8-15(22)9-11-16/h3-11,13H,2,12H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2851994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).