(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
-
129193-10-8
(2S)-(2,4,5\/3,6)-2,3,4-tribenzyloxy-5-chloro-6-phenylsulphonylcyclohexanone ethylene acetal
-
129193-04-0
(2S)-(2,4,5\/3)-2,3,4-tribenzyloxy-5-hydroxycyclohexanone ethylene acetal
-
129193-05-1
(2S)-(2,4,5\/3)-2,3,4-tribenzyloxy-5-trifluoromethanesulphonyloxycyclohexanone ethylene acetal
-
129193-13-1
(2S)-(2,4,5\/3,6)-5-amino-2,3,4-tribenzyloxy-6-phenylsulphonylcyclohexanone ethylene acetal
-
129193-07-3
(2S)-(2,4\/3,5,6)-5,6-anhydro-2,3,4-tribenzyloxy-5,6-dihydroxycyclohexanone ethylene acetal
-
129193-14-2
(2S)-(2,4,5\/3,6)-5-acetamido-2,3,4-tribenzyloxy-6-phenylsulphonylcyclohexanone ethylene acetal
-
129193-12-0
(2S)-(2,4\/3)-2,3,4-tribenzyloxy-6-phenylsulphonylcyclohex-5-enone ethylene acetal
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