ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate

C20H17Cl2NO4S — CID 5128620

IUPACethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)sc2ccccc12
InChIInChI=1S/C20H17Cl2NO4S/c1-3-26-20(25)17-13-6-4-5-7-16(13)28-19(17)23-18(24)11(2)27-15-9-8-12(21)10-14(15)22/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyAGLSJWPBRWBULZ-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.79
Rot. Bonds6

About ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate

ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate (PubChem CID 5128620) has the molecular formula C20H17Cl2NO4S and a molecular weight of 438.33 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate
PubChem CID5128620
Molecular FormulaC20H17Cl2NO4S
Molecular Weight438.33 g/mol
Exact Mass437.03
IUPAC Nameethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)sc2ccccc12
InChIInChI=1S/C20H17Cl2NO4S/c1-3-26-20(25)17-13-6-4-5-7-16(13)28-19(17)23-18(24)11(2)27-15-9-8-12(21)10-14(15)22/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyAGLSJWPBRWBULZ-UHFFFAOYSA-N
XLogP5.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4248539
diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2787716
methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7289997
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4137197
diethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 108739404
ethyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1291639
ethyl 4-carbamoyl-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate
CID 108733677
ethyl 5-carbamoyl-2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1294689
dimethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3625015
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
(2S)-2-(2,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)propanamide
CID 6922800
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate (CID 5128620) is ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)sc2ccccc12.
What is the InChIKey of ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate?
The InChIKey is AGLSJWPBRWBULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO4S/c1-3-26-20(25)17-13-6-4-5-7-16(13)28-19(17)23-18(24)11(2)27-15-9-8-12(21)10-14(15)22/h4-11H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate?
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate has a molecular weight of 438.33 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5128620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).