dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C18H17NO7S — CID 7762726

IUPACdimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COc2ccccc2C=O)c(C(=O)OC)c1C
InChIInChI=1S/C18H17NO7S/c1-10-14(17(22)24-2)16(27-15(10)18(23)25-3)19-13(21)9-26-12-7-5-4-6-11(12)8-20/h4-8H,9H2,1-3H3,(H,19,21)
InChIKeyFXAILEIIHCZTID-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.46
Rot. Bonds7

About dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 7762726) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID7762726
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Namedimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COc2ccccc2C=O)c(C(=O)OC)c1C
InChIInChI=1S/C18H17NO7S/c1-10-14(17(22)24-2)16(27-15(10)18(23)25-3)19-13(21)9-26-12-7-5-4-6-11(12)8-20/h4-8H,9H2,1-3H3,(H,19,21)
InChIKeyFXAILEIIHCZTID-UHFFFAOYSA-N
XLogP2.46
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-formylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 7762708
dimethyl 5-[[2-(4-fluorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7817867
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
methyl 2-[[2-(2-formylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24647850
dimethyl 5-[[2-(2-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9080610
dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694131
4-O-ethyl 2-O-(2-methoxyethyl) 5-[[2-(2-methoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 26218292
methyl 2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7960405
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 3353111
diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1051153
diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1051158
methyl 4-carbamoyl-5-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 4766669

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 7762726) is dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)COc2ccccc2C=O)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FXAILEIIHCZTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-10-14(17(22)24-2)16(27-15(10)18(23)25-3)19-13(21)9-26-12-7-5-4-6-11(12)8-20/h4-8H,9H2,1-3H3,(H,19,21).
What are the key properties of dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 391.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 7762726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).