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

C14H12BrNO7S — CID 18777113

IUPACdimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccc(Br)o1
InChIInChI=1S/C14H12BrNO7S/c1-20-13(18)9-6(10(14(19)21-2)24-11(9)16)5-22-12(17)7-3-4-8(15)23-7/h3-4H,5,16H2,1-2H3
InChIKeyZXKQJLIUABZRGI-UHFFFAOYSA-N
MW418.22 g/mol
LogP2.62
Rot. Bonds5

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

dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 18777113) has the molecular formula C14H12BrNO7S and a molecular weight of 418.22 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID18777113
Molecular FormulaC14H12BrNO7S
Molecular Weight418.22 g/mol
Exact Mass416.95
IUPAC Namedimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccc(Br)o1
InChIInChI=1S/C14H12BrNO7S/c1-20-13(18)9-6(10(14(19)21-2)24-11(9)16)5-22-12(17)7-3-4-8(15)23-7/h3-4H,5,16H2,1-2H3
InChIKeyZXKQJLIUABZRGI-UHFFFAOYSA-N
XLogP2.62
TPSA118.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 52.62
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-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 8011413
dimethyl 5-amino-3-[[4-(dimethylamino)benzoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7261237
dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7985951
dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7846626
dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8604133
dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2570698
dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8510950
dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 51581817
dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate
CID 46792312
methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 61312977
2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30208469
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-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate (CID 18777113) is dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccc(Br)o1.
What is the InChIKey of dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is ZXKQJLIUABZRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO7S/c1-20-13(18)9-6(10(14(19)21-2)24-11(9)16)5-22-12(17)7-3-4-8(15)23-7/h3-4H,5,16H2,1-2H3.
What are the key properties of dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 418.22 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 18777113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).