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

C17H17NO7S — CID 7985951

IUPACdimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cccc(OC)c1
InChIInChI=1S/C17H17NO7S/c1-22-10-6-4-5-9(7-10)15(19)25-8-11-12(16(20)23-2)14(18)26-13(11)17(21)24-3/h4-7H,8,18H2,1-3H3
InChIKeyLRYQKRCJSYWFSV-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.27
Rot. Bonds6

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

dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 7985951) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID7985951
Molecular FormulaC17H17NO7S
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Namedimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cccc(OC)c1
InChIInChI=1S/C17H17NO7S/c1-22-10-6-4-5-9(7-10)15(19)25-8-11-12(16(20)23-2)14(18)26-13(11)17(21)24-3/h4-7H,8,18H2,1-3H3
InChIKeyLRYQKRCJSYWFSV-UHFFFAOYSA-N
XLogP2.27
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.27
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-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7793771
dimethyl 5-amino-3-[[4-(dimethylamino)benzoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7261237
dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8604133
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8510950
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
methyl 5-[(3-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2110550
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2483575

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate (CID 7985951) is dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cccc(OC)c1.
What is the InChIKey of dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is LRYQKRCJSYWFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7S/c1-22-10-6-4-5-9(7-10)15(19)25-8-11-12(16(20)23-2)14(18)26-13(11)17(21)24-3/h4-7H,8,18H2,1-3H3.
What are the key properties of dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 379.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7985951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).