[4,4-bis(thiophen-2-yl)but-3-en-2-yl](ethyl)methylamine hydrochloride

• ChemBase ID: 168693
• Molecular Formular: C15H20ClNS2
• Molecular Mass: 313.909
• Monoisotopic Mass: 313.07256933
• SMILES: c1cc(sc1)/C(=C/C(N(CC)C)C)/c1cccs1.Cl
• Canonical SMILES: CCN(C(/C=C(/c1cccs1)\c1cccs1)C)C.Cl
• InChI: InChI=1S/C15H19NS2.ClH/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15;/h5-12H,4H2,1-3H3;1H
• InChIKey: ISXRXBARLXCMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4,4-bis(thiophen-2-yl)but-3-en-2-yl](ethyl)methylamine hydrochloride
• IUPAC Traditional name: ethylmethylthiambutene hydrochloride
• Synonyms: N-Ethyl-N-methyl-4,4-di-2-thienyl-3-buten-2-amine Hydrochloride; N-Ethyl-N,1-dimethyl-3,3-di-2-thienylallylamine Hydrochloride; 1C50 Hydrochloride; 3-Ethylmethylamino-1,1-di(2'-thienyl)-1-butene Hydrochloride; Emethibutin Hydrochloride; Ethylmethiambutene Hydrochloride; NIH 5145; Ethylmethylthiambutene Hydrochloride

Database IDs

• CAS Number: 64037-50-9
• PubChem SID: 162262825
• PubChem CID: 71316645

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3867112
• LogD (pH = 7.4): 3.0066645
• Log P: 4.5569024
• Molar Refractivity: 91.4192 cm^3
• Polarizability: 31.475122 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E925185

A potent opioid analgesic with 1.3 times the potency of Morphine (M652290).

REFERENCES

• Adamson, D.W. et al.: Nature, 165, 122 (1950)
• Green, A.F. et al.: Br. J. Pharmacol. Chemother., 8, 2 (1950)