Boc-thionophe-1-(6-nitro)benzotriazolide

C₂₀H₂₁N₅O₄SCAS 184951-87-9427.48 g/mol

Open in Covalent MOL file

Carbamate Nitro

Properties

Molecular formula: C₂₀H₂₁N₅O₄S
Molar mass: 427.48 g/mol
Exact mass: 427.1314 Da
logP: 3.65Crippen estimate
Polar surface area: 112.2 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

184951-87-9

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=S)N2C3=C(C=CC(=C3)[N+](=O)[O-])N=N2

InChIKey

VETHVWLHXKQIRS-INIZCTEOSA-N

InChI

InChI=1S/C20H21N5O4S/c1-20(2,3)29-19(26)21-16(11-13-7-5-4-6-8-13)18(30)24-17-12-14(25(27)28)9-10-15(17)22-23-24/h4-10,12,16H,11H2,1-3H3,(H,21,26)/t16-/m0/s1

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Work with Boc-thionophe-1-(6-nitro)benzotriazolide

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

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

Elsewhere

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