dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate

C20H23NO7S — CID 28694141

IUPACdimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CCCOc2ccc(OC)cc2)c(C(=O)OC)c1C
InChIInChI=1S/C20H23NO7S/c1-12-16(19(23)26-3)18(29-17(12)20(24)27-4)21-15(22)6-5-11-28-14-9-7-13(25-2)8-10-14/h7-10H,5-6,11H2,1-4H3,(H,21,22)
InChIKeyUSCLOULMUOFZMO-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.44
Rot. Bonds9

About dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 28694141) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID28694141
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Namedimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CCCOc2ccc(OC)cc2)c(C(=O)OC)c1C
InChIInChI=1S/C20H23NO7S/c1-12-16(19(23)26-3)18(29-17(12)20(24)27-4)21-15(22)6-5-11-28-14-9-7-13(25-2)8-10-14/h7-10H,5-6,11H2,1-4H3,(H,21,22)
InChIKeyUSCLOULMUOFZMO-UHFFFAOYSA-N
XLogP3.44
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.44
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

diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
dimethyl 5-[[2-(4-fluorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7817867
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-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
methyl 5-carbamoyl-4-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 4279333
dimethyl 5-[[2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19732505
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
CID 28694410
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
CID 19228173
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 110660106
dimethyl 5-[[2-(2-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9080610

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 28694141) is dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CCCOc2ccc(OC)cc2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is USCLOULMUOFZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-12-16(19(23)26-3)18(29-17(12)20(24)27-4)21-15(22)6-5-11-28-14-9-7-13(25-2)8-10-14/h7-10H,5-6,11H2,1-4H3,(H,21,22).
What are the key properties of dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 421.47 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 28694141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).