ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C24H23ClFNO4S — CID 4083443

IUPACethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C24H23ClFNO4S/c1-5-30-24(29)20-19(16-6-8-17(26)9-7-16)12-32-23(20)27-22(28)15(4)31-18-10-13(2)21(25)14(3)11-18/h6-12,15H,5H2,1-4H3,(H,27,28)
InChIKeyJEDDWRSDSBWUST-UHFFFAOYSA-N
MW475.97 g/mol
LogP6.41
Rot. Bonds7

About ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 4083443) has the molecular formula C24H23ClFNO4S and a molecular weight of 475.97 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID4083443
Molecular FormulaC24H23ClFNO4S
Molecular Weight475.97 g/mol
Exact Mass475.10
IUPAC Nameethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C24H23ClFNO4S/c1-5-30-24(29)20-19(16-6-8-17(26)9-7-16)12-32-23(20)27-22(28)15(4)31-18-10-13(2)21(25)14(3)11-18/h6-12,15H,5H2,1-4H3,(H,27,28)
InChIKeyJEDDWRSDSBWUST-UHFFFAOYSA-N
XLogP6.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 56.41
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 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3253574
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228936
ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2072403
ethyl 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5045008
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 3611949
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3450666
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2133017
ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 7905662
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
methyl 4-(4-fluorophenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 4083443) is ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is JEDDWRSDSBWUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO4S/c1-5-30-24(29)20-19(16-6-8-17(26)9-7-16)12-32-23(20)27-22(28)15(4)31-18-10-13(2)21(25)14(3)11-18/h6-12,15H,5H2,1-4H3,(H,27,28).
What are the key properties of ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 475.97 g/mol, XLogP of 6.41, 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-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 4083443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).