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WEHI-9625 5mg

CAT: 0628-A18351-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A18351-5Size:5 mg
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CAS Number
2595314-46-6

Chemical Information

CID 138805616
CAS Number2595314-46-6
PubChem CID138805616
IUPAC Name7-[2-(4-methoxybenzoyl)phenyl]-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
Molecular FormulaC34H27NO5S2
Molecular Weight593.7
XLogP6.5
Topological Polar Surface Area126
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1060
SMILES
CC1=CC=C(C=C1)CNC(=O)C2=CC3=C(S2)C4=C(C=C(C=C4)C5=CC=CC=C5C(=O)C6=CC=C(C=C6)OC)S(=O)(=O)C3
InChI
InChI=1S/C34H27NO5S2/c1-21-7-9-22(10-8-21)19-35-34(37)30-17-25-20-42(38,39)31-18-24(13-16-29(31)33(25)41-30)27-5-3-4-6-28(27)32(36)23-11-14-26(40-2)15-12-23/h3-18H,19-20H2,1-2H3,(H,35,37)
InChIKey
DQVRUUKJUZNKSW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 138805616
CAS: 2595314-46-6
CID: 138805616
Formula: C34H27NO5S2
MW: 593.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.7
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass593.13306531
Monoisotopic Mass593.13306531
Topological Polar Surface Area126 Ų
Heavy Atom Count42
Formal Charge0
Complexity1060
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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