1,3-Dibromo-5-octyl-4H-thieno[3,4-C]pyrrole-4,6(5H)-dione

C₁₄H₁₇Br₂NO₂SCAS 566939-58-0423.16 g/mol

Open in Covalent MOL file

Amide Aryl halide Lactam

Properties

Molecular formula: C₁₄H₁₇Br₂NO₂S
Molar mass: 423.16 g/mol
Exact mass: 420.9347 Da
Melting point: 104–105 °C
logP: 5.23Crippen estimate
Polar surface area: 37.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7

Identifiers

CAS number

566939-58-0

SMILES

CCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O

InChIKey

GSGMEQUXTCYOAU-UHFFFAOYSA-N

InChI

InChI=1S/C14H17Br2NO2S/c1-2-3-4-5-6-7-8-17-13(18)9-10(14(17)19)12(16)20-11(9)15/h2-8H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

4H-Thieno[3,4-c]pyrrole-4,6(5H)-dione, 1,3-dibromo-5-octyl-
1,3-Dibromo-5-octyl-4H-thieno[3,4-c]pyrrole-4,6-(5H)-dione
1,3-Dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione
Thieno[3,4-c]pyrole-4,6-dione

Work with 1,3-Dibromo-5-octyl-4H-thieno[3,4-C]pyrrole-4,6(5H)-dione

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

N-Butylphthalimide1515-72-644 % similar Saytex bt 9332588-76-439 % similar N-Octylpyrrolidone2687-94-737 % similar N-Dodecyl-2-pyrrolidone2687-96-937 % similar Laurocapram59227-89-337 % similar 2,5-Dibromo-3-hexylthiophene116971-11-036 % similar Trioctylamine1116-76-334 % similar Triheptylamine2411-36-134 % similar

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

Same formula

1,3-Bibromo-5-(2-ethylhexyl)-4H-thieno[3,4-C]pyrrole-4,6(5H)-dione1231160-83-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook