2-Acetyl-3-amino-5-phenylthiophene

C₁₂H₁₁NOSCAS 105707-24-2217.29 g/mol

Open in Covalent MOL file

Ketone Primary amine

Properties

Molecular formula: C₁₂H₁₁NOS
Molar mass: 217.29 g/mol
Exact mass: 217.0561 Da
logP: 3.20Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

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

Aggregated from 5 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

105707-24-2

SMILES

CC(=O)C1=C(C=C(S1)C2=CC=CC=C2)N

InChIKey

QAHOJPMILKVSAA-UHFFFAOYSA-N

InChI

InChI=1S/C12H11NOS/c1-8(14)12-10(13)7-11(15-12)9-5-3-2-4-6-9/h2-7H,13H2,1H3

Weigh it out

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

Work with 2-Acetyl-3-amino-5-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

1-[3-Amino-5-[4-(1,1-dimethylethyl)phenyl]-2-thienyl]ethanone306935-12-670 % similar 1-(2-Aminophenyl)ethanone hydrochloride25384-14-945 % similar Acetophenone98-86-243 % similar 4-Acetylbiphenyl92-91-142 % similar Ethyl 2-amino-5-phenylthiophene-3-carboxylate4815-34-340 % similar 3′-Aminoacetophenone99-03-639 % similar 1,3-Diacetylbenzene6781-42-638 % similar 2-Acetylbenzothiophene22720-75-837 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook