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PROTAC BET-binding moiety 2 5mg

CAT: 0628-A20655-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A20655-5Size:5 mg
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CAS Number
916493-82-8

Chemical Information

(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CAS Number916493-82-8
PubChem CID67446188
IUPAC Name(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.9
XLogP3.3
Topological Polar Surface Area135
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity717
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C20H17ClN4O4S/c1-9-15-16(11-4-6-12(21)7-5-11)22-13(8-14(26)29-3)18-24-23-10(2)25(18)19(15)30-17(9)20(27)28/h4-7,13H,8H2,1-3H3,(H,27,28)/t13-/m0/s1
InChIKey
LZXZWZXAVDJSIL-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of (9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CAS: 916493-82-8
CID: 67446188
Formula: C20H17ClN4O4S
MW: 444.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.9
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass444.0659039
Monoisotopic Mass444.0659039
Topological Polar Surface Area135 Ų
Heavy Atom Count30
Formal Charge0
Complexity717
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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