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CHK1-IN-2 1mg

CAT: 0628-A13142-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A13142-1Size:1 mg
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CAS Number
912367-45-4

Chemical Information

Chk1-IN-2
CAS Number912367-45-4
PubChem CID11951901
IUPAC Name4-[[(2R,3S)-2-methylpiperidin-3-yl]amino]-2-phenylthieno[3,2-c]pyridine-7-carboxamide
Molecular FormulaC20H22N4OS
Molecular Weight366.5
XLogP3.3
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity498
SMILES
C[C@@H]1[C@H](CCCN1)NC2=NC=C(C3=C2C=C(S3)C4=CC=CC=C4)C(=O)N
InChI
InChI=1S/C20H22N4OS/c1-12-16(8-5-9-22-12)24-20-14-10-17(13-6-3-2-4-7-13)26-18(14)15(11-23-20)19(21)25/h2-4,6-7,10-12,16,22H,5,8-9H2,1H3,(H2,21,25)(H,23,24)/t12-,16+/m1/s1
InChIKey
LMQOZGSVTQQPFU-WBMJQRKESA-N
Chemical Structure
2D Structure
2D structure of Chk1-IN-2
CAS: 912367-45-4
CID: 11951901
Formula: C20H22N4OS
MW: 366.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.5
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass366.15143251
Monoisotopic Mass366.15143251
Topological Polar Surface Area108 Ų
Heavy Atom Count26
Formal Charge0
Complexity498
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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