chempirical

2-Amino-3-(ethoxycarbonyl)-4-phenylthiophene

C13H13NO2SCAS 4815-36-5247.31 g/mol

Open in Covalent MOL file
OOSH2N
EsterPrimary amine

Properties

Molecular formula
C13H13NO2S
Molar mass
247.31 g/mol
Exact mass
247.0667 Da
Melting point
98 °C
logP
3.17Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Identifiers

CAS number
4815-36-5
SMILES
CCOC(=O)c1c(-c2ccccc2)csc1N
InChIKey
WYTHTMKMOSPACP-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3

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Names and synonyms

6 names
  • NSC 149683
  • NSC 171773
  • 2-Amino-4-phenyl-thiophene-3-carboxylic acid ethyl ester
  • 3-Thiophenecarboxylic acid, 2-amino-4-phenyl-, ethyl ester
  • Ethyl 2-amino-4-phenyl-3-thiophenecarboxylate
  • 2-Amino-3-carboethoxy-4-phenylthiophene

Work with 2-Amino-3-(ethoxycarbonyl)-4-phenylthiophene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Amino-4-(4-bromophenyl)thiophene-3-carboxylic acid ethyl ester306934-99-675 % similar 2-Amino-3-carboethoxy-5-methyl-4-phenylthiophene4815-37-660 % similar Ethyl benzoate93-89-049 % similar Ethyl 2-aminobenzoate87-25-247 % similar Diethyl phthalate84-66-246 % similar Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate4815-24-146 % similar Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate4815-30-946 % similar Ethyl 2-amino-5-methylthiophene-3-carboxylate4815-32-146 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 2-amino-5-phenylthiophene-3-carboxylate4815-34-3

Elsewhere

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