dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate

C18H19NO8S — CID 7846626

IUPACdimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)COc1ccc(OC)cc1
InChIInChI=1S/C18H19NO8S/c1-23-10-4-6-11(7-5-10)26-9-13(20)27-8-12-14(17(21)24-2)16(19)28-15(12)18(22)25-3/h4-7H,8-9,19H2,1-3H3
InChIKeyQYYSUYXVSTUTHA-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.03
Rot. Bonds8

About dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 7846626) has the molecular formula C18H19NO8S and a molecular weight of 409.42 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID7846626
Molecular FormulaC18H19NO8S
Molecular Weight409.42 g/mol
Exact Mass409.08
IUPAC Namedimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)COc1ccc(OC)cc1
InChIInChI=1S/C18H19NO8S/c1-23-10-4-6-11(7-5-10)26-9-13(20)27-8-12-14(17(21)24-2)16(19)28-15(12)18(22)25-3/h4-7H,8-9,19H2,1-3H3
InChIKeyQYYSUYXVSTUTHA-UHFFFAOYSA-N
XLogP2.03
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 8011413
dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7234910
dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7985951
dimethyl 5-amino-3-[[4-(dimethylamino)benzoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7261237
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate
CID 8910656
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8604133
dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7793771
dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8510950
dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 11932822
dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 16604459

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 7846626) is dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)COc1ccc(OC)cc1.
What is the InChIKey of dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is QYYSUYXVSTUTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO8S/c1-23-10-4-6-11(7-5-10)26-9-13(20)27-8-12-14(17(21)24-2)16(19)28-15(12)18(22)25-3/h4-7H,8-9,19H2,1-3H3.
What are the key properties of dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 409.42 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7846626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).