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ADH-1

CAT: 0127-BUP20633-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20633-02Size:10 mg
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CAS Number
916985-21-2
Synonyms
Exherin
Purity
=98%
Smiles
O=C(N)C=1SC(=CC1OCC2=CC=C(C=C2)S(=O)(=O)C)N3C=NC=4C=C(OC)C(OC)=CC43

Chemical Information

5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[4-(methylsulfonyl)phenyl]methoxy]-2-thiophenecarboxamide

5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(4-methylsulfonylphenyl)methoxy]-2-thiophenecarboxamide is a member of benzimidazoles.

CAS Number916985-21-2
PubChem CID25190912
IUPAC Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide
Molecular FormulaC22H21N3O6S2
Molecular Weight487.6
XLogP3
Topological Polar Surface Area159
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity785
SMILES
COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=C(C=C4)S(=O)(=O)C)OC
InChI
InChI=1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26)
InChIKey
YYZTVTZCYVZGRB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[4-(methylsulfonyl)phenyl]methoxy]-2-thiophenecarboxamide
CAS: 916985-21-2
CID: 25190912
Formula: C22H21N3O6S2
MW: 487.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.6
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass487.08717775
Monoisotopic Mass487.08717775
Topological Polar Surface Area159 Ų
Heavy Atom Count33
Formal Charge0
Complexity785
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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