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

C26H26Cl2N2O5S — CID 17064156

IUPACmethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C26H26Cl2N2O5S/c1-16-22(26(33)34-2)25(36-23(16)24(32)29-13-12-17-7-4-3-5-8-17)30-21(31)9-6-14-35-20-11-10-18(27)15-19(20)28/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyIWRVJQWOSNAPBR-UHFFFAOYSA-N
MW549.48 g/mol
LogP5.92
Rot. Bonds11

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

methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate (PubChem CID 17064156) has the molecular formula C26H26Cl2N2O5S and a molecular weight of 549.48 g/mol. Its IUPAC name is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
PubChem CID17064156
Molecular FormulaC26H26Cl2N2O5S
Molecular Weight549.48 g/mol
Exact Mass548.09
IUPAC Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C26H26Cl2N2O5S/c1-16-22(26(33)34-2)25(36-23(16)24(32)29-13-12-17-7-4-3-5-8-17)30-21(31)9-6-14-35-20-11-10-18(27)15-19(20)28/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyIWRVJQWOSNAPBR-UHFFFAOYSA-N
XLogP5.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 55.92
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-(2-phenylethylcarbamoyl)thiophene-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]-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
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 4-methyl-5-(2-phenylethylcarbamoyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 17061584
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 17063925
4-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)butanamide
CID 2841932
methyl 5-(benzylcarbamoyl)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17064979
ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 126116200
ethyl 4-methyl-5-(2-phenylethylcarbamoyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 17062172
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate (CID 17064156) is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(=O)NCCc2ccccc2)c1C.
What is the InChIKey of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is IWRVJQWOSNAPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O5S/c1-16-22(26(33)34-2)25(36-23(16)24(32)29-13-12-17-7-4-3-5-8-17)30-21(31)9-6-14-35-20-11-10-18(27)15-19(20)28/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate?
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 549.48 g/mol, XLogP of 5.92, 11 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-(2-phenylethylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 17064156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).