methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate

C24H24ClNO4S — CID 2241912

IUPACmethyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
SMILESCCc1ccc(OCCCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C24H24ClNO4S/c1-3-16-6-12-19(13-7-16)30-14-4-5-21(27)26-23-22(24(28)29-2)20(15-31-23)17-8-10-18(25)11-9-17/h6-13,15H,3-5,14H2,1-2H3,(H,26,27)
InChIKeyNZSSTUIVFPKAPI-UHFFFAOYSA-N
MW457.98 g/mol
LogP6.22
Rot. Bonds9

About methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate (PubChem CID 2241912) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
PubChem CID2241912
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Namemethyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
SMILESCCc1ccc(OCCCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C24H24ClNO4S/c1-3-16-6-12-19(13-7-16)30-14-4-5-21(27)26-23-22(24(28)29-2)20(15-31-23)17-8-10-18(25)11-9-17/h6-13,15H,3-5,14H2,1-2H3,(H,26,27)
InChIKeyNZSSTUIVFPKAPI-UHFFFAOYSA-N
XLogP6.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 56.22
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 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-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-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 2-[4-(4-ethylphenoxy)butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228201
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199946
ethyl 2-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19188912
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4556443
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734
methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19632102
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate
CID 108807715

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate (CID 2241912) is methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate is CCc1ccc(OCCCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate?
The InChIKey is NZSSTUIVFPKAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-3-16-6-12-19(13-7-16)30-14-4-5-21(27)26-23-22(24(28)29-2)20(15-31-23)17-8-10-18(25)11-9-17/h6-13,15H,3-5,14H2,1-2H3,(H,26,27).
What are the key properties of methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate has a molecular weight of 457.98 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2241912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).