methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C24H20Cl4N2O5S — CID 17064937

IUPACmethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)Nc2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C24H20Cl4N2O5S/c1-12-20(24(33)34-2)23(36-21(12)22(32)29-17-11-14(26)5-7-15(17)27)30-19(31)4-3-9-35-18-8-6-13(25)10-16(18)28/h5-8,10-11H,3-4,9H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyZEZVJQXIYPIMLP-UHFFFAOYSA-N
MW590.31 g/mol
LogP7.51
Rot. Bonds9

About methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 17064937) has the molecular formula C24H20Cl4N2O5S and a molecular weight of 590.31 g/mol. Its IUPAC name is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID17064937
Molecular FormulaC24H20Cl4N2O5S
Molecular Weight590.31 g/mol
Exact Mass587.98
IUPAC Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)Nc2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C24H20Cl4N2O5S/c1-12-20(24(33)34-2)23(36-21(12)22(32)29-17-11-14(26)5-7-15(17)27)30-19(31)4-3-9-35-18-8-6-13(25)10-16(18)28/h5-8,10-11H,3-4,9H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyZEZVJQXIYPIMLP-UHFFFAOYSA-N
XLogP7.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.31
LogP ≤ 57.51
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]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17063846
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 3141699
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 17064254
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17064156
methyl 5-[(2-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3141663
ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
CID 3641317
methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061495
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17063966
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070
methyl 2-(butanoylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063919
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 28694141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 17064937) is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)Nc2cc(Cl)ccc2Cl)c1C.
What is the InChIKey of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is ZEZVJQXIYPIMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl4N2O5S/c1-12-20(24(33)34-2)23(36-21(12)22(32)29-17-11-14(26)5-7-15(17)27)30-19(31)4-3-9-35-18-8-6-13(25)10-16(18)28/h5-8,10-11H,3-4,9H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 590.31 g/mol, XLogP of 7.51, 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]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17064937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).