methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate

C21H24Cl2N2O5S — CID 17063846

IUPACmethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)NC(C)C)c1C
InChIInChI=1S/C21H24Cl2N2O5S/c1-11(2)24-19(27)18-12(3)17(21(28)29-4)20(31-18)25-16(26)6-5-9-30-15-8-7-13(22)10-14(15)23/h7-8,10-11H,5-6,9H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyNMUZWYWFOJZFGZ-UHFFFAOYSA-N
MW487.41 g/mol
LogP5.09
Rot. Bonds9

About methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate

methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate (PubChem CID 17063846) has the molecular formula C21H24Cl2N2O5S and a molecular weight of 487.41 g/mol. Its IUPAC name is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
PubChem CID17063846
Molecular FormulaC21H24Cl2N2O5S
Molecular Weight487.41 g/mol
Exact Mass486.08
IUPAC Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)NC(C)C)c1C
InChIInChI=1S/C21H24Cl2N2O5S/c1-11(2)24-19(27)18-12(3)17(21(28)29-4)20(31-18)25-16(26)6-5-9-30-15-8-7-13(22)10-14(15)23/h7-8,10-11H,5-6,9H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyNMUZWYWFOJZFGZ-UHFFFAOYSA-N
XLogP5.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)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 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064937
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 3141699
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17064156
ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
CID 3641317
methyl 5-[(2-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3141663
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064008
methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061365
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070
dimethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3625015
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 17064254
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 28694141
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 17063925

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate (CID 17063846) is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)NC(C)C)c1C.
What is the InChIKey of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is NMUZWYWFOJZFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5S/c1-11(2)24-19(27)18-12(3)17(21(28)29-4)20(31-18)25-16(26)6-5-9-30-15-8-7-13(22)10-14(15)23/h7-8,10-11H,5-6,9H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate?
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 487.41 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 17063846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).