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

C26H35NO7S — CID 19236940

IUPACdiethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCOc1ccc(CCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1OCC
InChIInChI=1S/C26H35NO7S/c1-6-10-15-34-19-13-11-18(16-20(19)31-7-2)12-14-21(28)27-24-22(25(29)32-8-3)17(5)23(35-24)26(30)33-9-4/h11,13,16H,6-10,12,14-15H2,1-5H3,(H,27,28)
InChIKeyPPIDPAADMIWLBM-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.56
Rot. Bonds14

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

diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19236940) has the molecular formula C26H35NO7S and a molecular weight of 505.63 g/mol. Its IUPAC name is diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19236940
Molecular FormulaC26H35NO7S
Molecular Weight505.63 g/mol
Exact Mass505.21
IUPAC Namediethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCOc1ccc(CCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1OCC
InChIInChI=1S/C26H35NO7S/c1-6-10-15-34-19-13-11-18(16-20(19)31-7-2)12-14-21(28)27-24-22(25(29)32-8-3)17(5)23(35-24)26(30)33-9-4/h11,13,16H,6-10,12,14-15H2,1-5H3,(H,27,28)
InChIKeyPPIDPAADMIWLBM-UHFFFAOYSA-N
XLogP5.56
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19236939
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 19236953
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate
CID 28694305
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
3-(4-butoxy-3-ethoxyphenyl)-N-(2,5-dimethylphenyl)propanamide
CID 2071769
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate
CID 19191468
ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19221778
ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46686797
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
3-(4-butoxy-3-ethoxyphenyl)-N-(4-iodo-2-methylphenyl)propanamide
CID 2071824

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19236940) is diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCCCOc1ccc(CCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1OCC.
What is the InChIKey of diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is PPIDPAADMIWLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO7S/c1-6-10-15-34-19-13-11-18(16-20(19)31-7-2)12-14-21(28)27-24-22(25(29)32-8-3)17(5)23(35-24)26(30)33-9-4/h11,13,16H,6-10,12,14-15H2,1-5H3,(H,27,28).
What are the key properties of diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 505.63 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19236940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).