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

C24H21Cl2FN2O5S — CID 3141586

IUPACmethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C24H21Cl2FN2O5S/c1-13-20(24(32)33-2)23(35-21(13)22(31)28-16-8-6-15(27)7-9-16)29-19(30)4-3-11-34-18-10-5-14(25)12-17(18)26/h5-10,12H,3-4,11H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyRPGIARCZBSIPSF-UHFFFAOYSA-N
MW539.41 g/mol
LogP6.34
Rot. Bonds9

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

methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 3141586) 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-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID3141586
Molecular FormulaC24H21Cl2FN2O5S
Molecular Weight539.41 g/mol
Exact Mass538.05
IUPAC Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C24H21Cl2FN2O5S/c1-13-20(24(32)33-2)23(35-21(13)22(31)28-16-8-6-15(27)7-9-16)29-19(30)4-3-11-34-18-10-5-14(25)12-17(18)26/h5-10,12H,3-4,11H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyRPGIARCZBSIPSF-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'}

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

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Related Compounds

Ethyl 5-{[(4-chlorophenyl)amino]carbonyl}-2-[(2,5-dimethyl-3-furoyl)amino]-4-methyl-3-thiophenecarboxylate
CID 1226259
Methyl 2-acetamido-5-[(4-ethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130974
Methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4190114
ET 2-(((4-F-Phenoxy)AC)amino)4-ME-5-(2-toluidinocarbonyl)-3-thiophenecarboxylate
CID 1245637
2,4-Diethyl 5-[2-(2-chlorophenoxy)acetamido]-3-methylthiophene-2,4-dicarboxylate
CID 985937
2-{[(2,4-Dichlorophenoxy)acetyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxamide
CID 1001100
Ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[2-(4-methoxyphenyl)acetamido]-4-methylthiophene-3-carboxylate
CID 1239717
Ethyl 5-[(2-fluorophenyl)carbamoyl]-2-(3-methoxybenzamido)-4-methylthiophene-3-carboxylate
CID 1345526
Ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyanilino)carbonyl]-4-methyl-3-thiophenecarboxylate
CID 994174
Ethyl 5-[(2-fluoroanilino)carbonyl]-2-{[(4-methoxyphenyl)acetyl]amino}-4-methylthiophene-3-carboxylate
CID 1087388
Ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(phenoxyacetyl)amino]thiophene-3-carboxylate
CID 1123528
Ethyl 2-[2-(4-chlorophenoxy)acetamido]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1515761

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 3141586) is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is RPGIARCZBSIPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O5S/c1-13-20(24(32)33-2)23(35-21(13)22(31)28-16-8-6-15(27)7-9-16)29-19(30)4-3-11-34-18-10-5-14(25)12-17(18)26/h5-10,12H,3-4,11H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(4-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-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3141586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).