diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C20H21Cl2NO6S — CID 2787716

IUPACdiethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21Cl2NO6S/c1-5-27-19(25)15-10(3)16(20(26)28-6-2)30-18(15)23-17(24)11(4)29-14-8-7-12(21)9-13(14)22/h7-9,11H,5-6H2,1-4H3,(H,23,24)
InChIKeyBZHZPIGCKMEWOZ-UHFFFAOYSA-N
MW474.36 g/mol
LogP5.12
Rot. Bonds8

About diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2787716) has the molecular formula C20H21Cl2NO6S and a molecular weight of 474.36 g/mol. Its IUPAC name is diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2787716
Molecular FormulaC20H21Cl2NO6S
Molecular Weight474.36 g/mol
Exact Mass473.05
IUPAC Namediethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21Cl2NO6S/c1-5-27-19(25)15-10(3)16(20(26)28-6-2)30-18(15)23-17(24)11(4)29-14-8-7-12(21)9-13(14)22/h7-9,11H,5-6H2,1-4H3,(H,23,24)
InChIKeyBZHZPIGCKMEWOZ-UHFFFAOYSA-N
XLogP5.12
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3625015
ethyl 5-carbamoyl-2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1294689
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4248539
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate
CID 5128620
methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7289997
ethyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1291639
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1184315
dipropan-2-yl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4144832
diethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 108739404
diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1044867
ethyl 4-carbamoyl-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate
CID 108733677

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 2787716) is diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is BZHZPIGCKMEWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO6S/c1-5-27-19(25)15-10(3)16(20(26)28-6-2)30-18(15)23-17(24)11(4)29-14-8-7-12(21)9-13(14)22/h7-9,11H,5-6H2,1-4H3,(H,23,24).
What are the key properties of diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 474.36 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2787716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).