ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate

C20H21Cl2NO5S — CID 3641317

IUPACethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(C)=O)c1C
InChIInChI=1S/C20H21Cl2NO5S/c1-4-27-20(26)17-11(2)18(12(3)24)29-19(17)23-16(25)6-5-9-28-15-8-7-13(21)10-14(15)22/h7-8,10H,4-6,9H2,1-3H3,(H,23,25)
InChIKeyRVIBFCGSDOVDHW-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.54
Rot. Bonds9

About ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 3641317) has the molecular formula C20H21Cl2NO5S and a molecular weight of 458.36 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
PubChem CID3641317
Molecular FormulaC20H21Cl2NO5S
Molecular Weight458.36 g/mol
Exact Mass457.05
IUPAC Nameethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(C)=O)c1C
InChIInChI=1S/C20H21Cl2NO5S/c1-4-27-20(26)17-11(2)18(12(3)24)29-19(17)23-16(25)6-5-9-28-15-8-7-13(21)10-14(15)22/h7-8,10H,4-6,9H2,1-3H3,(H,23,25)
InChIKeyRVIBFCGSDOVDHW-UHFFFAOYSA-N
XLogP5.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 3141699
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 17063925
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17064156
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1038982
ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17062107
ethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-1,3-thiazole-4-carboxylate
CID 55333613
4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19184119
4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19206354

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate (CID 3641317) is ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is RVIBFCGSDOVDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5S/c1-4-27-20(26)17-11(2)18(12(3)24)29-19(17)23-16(25)6-5-9-28-15-8-7-13(21)10-14(15)22/h7-8,10H,4-6,9H2,1-3H3,(H,23,25).
What are the key properties of ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3641317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).