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ADTL-EI1712

CAT: 0013-GTR19189954-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189954-02Size:5 mg
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Description
ADTL-EI1712
CAS Number
2414916-45-1
Field of Research
Signal Transduction
Smiles
C (N) (=O) C=1C2=C (SC1NC (=O) C3=C (Cl) C=CC=C3) CN (C (NC4=C (Cl) C=CC=C4) =S) CC2
Molecular Formula
C22H18Cl2N4O2S2
Molecular Weight
505.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Adtl-EI1712
CAS Number2414916-45-1
PubChem CID155562802
IUPAC Name2-[(2-chlorobenzoyl)amino]-6-[(2-chlorophenyl)carbamothioyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
Molecular FormulaC22H18Cl2N4O2S2
Molecular Weight505.4
XLogP4.8
Topological Polar Surface Area148
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity730
SMILES
C1CN(CC2=C1C(=C(S2)NC(=O)C3=CC=CC=C3Cl)C(=O)N)C(=S)NC4=CC=CC=C4Cl
InChI
InChI=1S/C22H18Cl2N4O2S2/c23-14-6-2-1-5-12(14)20(30)27-21-18(19(25)29)13-9-10-28(11-17(13)32-21)22(31)26-16-8-4-3-7-15(16)24/h1-8H,9-11H2,(H2,25,29)(H,26,31)(H,27,30)
InChIKey
LVSFMPVPLIMFMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adtl-EI1712
CAS: 2414916-45-1
CID: 155562802
Formula: C22H18Cl2N4O2S2
MW: 505.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.4
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass504.0248236
Monoisotopic Mass504.0248236
Topological Polar Surface Area148 Ų
Heavy Atom Count32
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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