methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

C27H30FNO4S — CID 19228172

IUPACmethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C27H30FNO4S/c1-17-23(18-8-12-20(28)13-9-18)24(26(31)32-5)25(34-17)29-22(30)7-6-16-33-21-14-10-19(11-15-21)27(2,3)4/h8-15H,6-7,16H2,1-5H3,(H,29,30)
InChIKeyNYASJICIICMKLH-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.74
Rot. Bonds8

About methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19228172) has the molecular formula C27H30FNO4S and a molecular weight of 483.61 g/mol. Its IUPAC name is methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID19228172
Molecular FormulaC27H30FNO4S
Molecular Weight483.61 g/mol
Exact Mass483.19
IUPAC Namemethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C27H30FNO4S/c1-17-23(18-8-12-20(28)13-9-18)24(26(31)32-5)25(34-17)29-22(30)7-6-16-33-21-14-10-19(11-15-21)27(2,3)4/h8-15H,6-7,16H2,1-5H3,(H,29,30)
InChIKeyNYASJICIICMKLH-UHFFFAOYSA-N
XLogP6.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.74
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'}

Analyze methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
CID 19228173
5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377753
methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19229219
methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19199861
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 1020887
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199895
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19228961
methyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199917
methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199922
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (CID 19228172) is methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc(C)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is NYASJICIICMKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4S/c1-17-23(18-8-12-20(28)13-9-18)24(26(31)32-5)25(34-17)29-22(30)7-6-16-33-21-14-10-19(11-15-21)27(2,3)4/h8-15H,6-7,16H2,1-5H3,(H,29,30).
What are the key properties of methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19228172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).