ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate

C22H20ClNO5S — CID 987083

IUPACethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccccc1OC
InChIInChI=1S/C22H20ClNO5S/c1-3-28-22(26)20-16(14-8-10-15(23)11-9-14)13-30-21(20)24-19(25)12-29-18-7-5-4-6-17(18)27-2/h4-11,13H,3,12H2,1-2H3,(H,24,25)
InChIKeyWIFPORRBZCUHDH-UHFFFAOYSA-N
MW445.92 g/mol
LogP5.27
Rot. Bonds8

About ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 987083) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID987083
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccccc1OC
InChIInChI=1S/C22H20ClNO5S/c1-3-28-22(26)20-16(14-8-10-15(23)11-9-14)13-30-21(20)24-19(25)12-29-18-7-5-4-6-17(18)27-2/h4-11,13H,3,12H2,1-2H3,(H,24,25)
InChIKeyWIFPORRBZCUHDH-UHFFFAOYSA-N
XLogP5.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.92
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16511725
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23735384
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate (CID 987083) is ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccccc1OC.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is WIFPORRBZCUHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-3-28-22(26)20-16(14-8-10-15(23)11-9-14)13-30-21(20)24-19(25)12-29-18-7-5-4-6-17(18)27-2/h4-11,13H,3,12H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 445.92 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 987083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).