diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate

C25H33NO6S — CID 2790648

IUPACdiethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H33NO6S/c1-7-30-23(28)20-16(3)21(24(29)31-8-2)33-22(20)26-19(27)10-9-15-32-18-13-11-17(12-14-18)25(4,5)6/h11-14H,7-10,15H2,1-6H3,(H,26,27)
InChIKeyFCHVIMRPTHMMDI-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.51
Rot. Bonds10

About diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2790648) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2790648
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Namediethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H33NO6S/c1-7-30-23(28)20-16(3)21(24(29)31-8-2)33-22(20)26-19(27)10-9-15-32-18-13-11-17(12-14-18)25(4,5)6/h11-14H,7-10,15H2,1-6H3,(H,26,27)
InChIKeyFCHVIMRPTHMMDI-UHFFFAOYSA-N
XLogP5.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate
CID 2072079
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 28694141
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate
CID 19191468
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170
diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
CID 28694410
diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 108762202
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 2790648) is diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FCHVIMRPTHMMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-7-30-23(28)20-16(3)21(24(29)31-8-2)33-22(20)26-19(27)10-9-15-32-18-13-11-17(12-14-18)25(4,5)6/h11-14H,7-10,15H2,1-6H3,(H,26,27).
What are the key properties of diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 475.61 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2790648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).