Ethyl 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-3-(dimethylamino)acrylate|ethyl (2E)-2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate|ethyl (2E)-2-{...

General Information

Structure

Molecular Formula

C₁₃H₁₄ClF₃N₂O₂S

Molecular Mass

354.7756696

Exact Mass

354.04166104

Charge

InChI

InChI=1S/C13H14ClF3N2O2S/c1-4-21-12(20)10(7-19(2)3)22-11-9(14)5-8(6-18-11)13(15,16)17/h5-7H,4H2,1-3H3/b10-7+

InChIKey

IEUAGZGULCCDBS-JXMROGBWSA-N

Canonic Smiles

CCOC(=O)/C(=C\N(C)C)/Sc1ncc(cc1Cl)C(F)(F)F

Isomeric Smiles

C(=C\N(C)C)(/Sc1ncc(cc1Cl)C(F)(F)F)\C(=O)OCC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.3878088

LogD (pH = 7.4)

3.4742243

Log P

3.4754453

Molar Refractivity

82.1193

Polarizability

30.231537

Polar Surface Area

42.43

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Ethyl 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-3-(dimethylamino)acrylateEthyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thio-3-(dimethylamino)acrylate

IUPAC name

ethyl (2E)-2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate

IUPAC Traditional name

ethyl (2E)-2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-(dimethylamino)prop-2-enoate

Names and Identifiers

Registration numbers

MDL Number

MFCD00664271

PubChem CID

2774346

PubChem SID

162046104

Registration numbers