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

C18H19NO7S — CID 8011413

IUPACdimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C18H19NO7S/c1-23-11-6-4-10(5-7-11)8-13(20)26-9-12-14(17(21)24-2)16(19)27-15(12)18(22)25-3/h4-7H,8-9,19H2,1-3H3
InChIKeyKKBGAZATSJVYHU-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.20
Rot. Bonds7

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

dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 8011413) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID8011413
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Namedimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C18H19NO7S/c1-23-11-6-4-10(5-7-11)8-13(20)26-9-12-14(17(21)24-2)16(19)27-15(12)18(22)25-3/h4-7H,8-9,19H2,1-3H3
InChIKeyKKBGAZATSJVYHU-UHFFFAOYSA-N
XLogP2.20
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7846626
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7985951
dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7234910
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
(2-methoxyphenyl)methyl 2-(4-methoxyphenyl)acetate
CID 78760060
dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 11932822
(4-methoxyphenyl)methyl 2-(4-tert-butylphenyl)acetate
CID 20537091
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 51581817

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 8011413) is dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)Cc1ccc(OC)cc1.
What is the InChIKey of dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is KKBGAZATSJVYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-23-11-6-4-10(5-7-11)8-13(20)26-9-12-14(17(21)24-2)16(19)27-15(12)18(22)25-3/h4-7H,8-9,19H2,1-3H3.
What are the key properties of dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 393.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 8011413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).