ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate

C27H30FNO4S — CID 2072403

IUPACethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C27H30FNO4S/c1-5-32-27(31)25-23(19-8-10-20(28)11-9-19)16-34-26(25)29-24(30)7-6-14-33-21-12-13-22(17(2)3)18(4)15-21/h8-13,15-17H,5-7,14H2,1-4H3,(H,29,30)
InChIKeyGRUHKNSYLIFHSW-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.96
Rot. Bonds10

About ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate (PubChem CID 2072403) has the molecular formula C27H30FNO4S and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
PubChem CID2072403
Molecular FormulaC27H30FNO4S
Molecular Weight483.61 g/mol
Exact Mass483.19
IUPAC Nameethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C27H30FNO4S/c1-5-32-27(31)25-23(19-8-10-20(28)11-9-19)16-34-26(25)29-24(30)7-6-14-33-21-12-13-22(17(2)3)18(4)15-21/h8-13,15-17H,5-7,14H2,1-4H3,(H,29,30)
InChIKeyGRUHKNSYLIFHSW-UHFFFAOYSA-N
XLogP6.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19206360
ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 19191312
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4083443
ethyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19237094
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19203044
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3450666
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19206358

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate (CID 2072403) is ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCCOc1ccc(C(C)C)c(C)c1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate?
The InChIKey is GRUHKNSYLIFHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4S/c1-5-32-27(31)25-23(19-8-10-20(28)11-9-19)16-34-26(25)29-24(30)7-6-14-33-21-12-13-22(17(2)3)18(4)15-21/h8-13,15-17H,5-7,14H2,1-4H3,(H,29,30).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2072403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).