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

C24H21Cl2FN2O5S — CID 3141572

IUPACmethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C24H21Cl2FN2O5S/c1-13-20(24(32)33-2)23(35-21(13)22(31)28-17-7-4-3-6-16(17)27)29-19(30)8-5-11-34-18-10-9-14(25)12-15(18)26/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyZIYJDJJXPZAPPU-UHFFFAOYSA-N
MW539.41 g/mol
LogP6.34
Rot. Bonds9

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

methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 3141572) has the molecular formula C24H21Cl2FN2O5S and a molecular weight of 539.41 g/mol. Its IUPAC name is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID3141572
Molecular FormulaC24H21Cl2FN2O5S
Molecular Weight539.41 g/mol
Exact Mass538.05
IUPAC Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C24H21Cl2FN2O5S/c1-13-20(24(32)33-2)23(35-21(13)22(31)28-17-7-4-3-6-16(17)27)29-19(30)8-5-11-34-18-10-9-14(25)12-15(18)26/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyZIYJDJJXPZAPPU-UHFFFAOYSA-N
XLogP6.34
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.41
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 3141572) is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccccc2F)c1C.
What is the InChIKey of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is ZIYJDJJXPZAPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O5S/c1-13-20(24(32)33-2)23(35-21(13)22(31)28-17-7-4-3-6-16(17)27)29-19(30)8-5-11-34-18-10-9-14(25)12-15(18)26/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 539.41 g/mol, XLogP of 6.34, 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-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3141572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).