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(2S)-(2,4,5\/3,6)-2,3,4-tribenzyloxy-5-chloro-6-phenylthiocyclohexanone ethylene acetal structure
(2S)-(2,4,5\/3,6)-2,3,4-tribenzyloxy-5-chloro-6-phenylthiocyclohexanone ethylene acetal structure

(2S)-(2,4,5\/3,6)-2,3,4-tribenzyloxy-5-chloro-6-phenylthiocyclohexanone ethylene acetal

Iupac Name:N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CAS No.: 1214265-57-2
Molecular Weight:481.015
Modify Date.: 2022-03-31 08:35
1. Names and Identifiers
1.1 Name
(2S)-(2,4,5\/3,6)-2,3,4-tribenzyloxy-5-chloro-6-phenylthiocyclohexanone ethylene acetal
1.2 CAS No.
1214265-57-2
1.3 CID
44607531
1.4 Molecular Formula
C13H23NO9S (isomer)
1.5 Inchi
InChI=1S/C24H25ClN6OS/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29)
1.6 InChkey
KIISCIGBPUVZBF-UHFFFAOYSA-N
1.7 Canonical Smiles
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)SC4=CC=CC(=C4)NC(=O)C=C)Cl
1.8 Isomers Smiles
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)SC4=CC=CC(=C4)NC(=O)C=C)Cl
2. Properties
3.1 Refractive index
1.695
3.1 Precise Quality
480.15000
3.1 PSA
102.18000
3.1 logP
5.62650
3. Computational chemical data
  • Molecular Weight: 481.015g/mol
  • Molecular Formula: C13H23NO9S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.8
  • Exact Mass: 480.1499083
  • Monoisotopic Mass: 480.1499083
  • Complexity: 640
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 98.7
  • Heavy Atom Count: 33
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7oABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgYQAAAACArB0iQ/0ZfIEAioADV3dACC0ClxC7AJ2DgoZNiIaKLg2dHUJAxolALoyKcQAAAAAACAACAAAAAAAQAAQAAAAAAAAAAAAA==
5. Realated Product Infomation