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

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

5 names

1,3-Dibromo-5-octyl-4H-thieno[3,4-C]pyrrole-4,6(5H)-dione
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 2,5-Dibromothiophene-3,4-dicarboxylic acid190723-12-737 % similar N-Octylpyrrolidone2687-94-737 % similar N-Dodecyl-2-pyrrolidone2687-96-937 % similar Laurocapram59227-89-337 % similar N-(6-Bromohexyl)phthalimide24566-79-836 % similar N-(10-Bromodec-1-yl)phthalimide24566-80-136 % 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

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