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A-119637

CAT: 0931-T26464-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T26464-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
255713-47-4
Target
Others
Related Pathways
Others
Bioactivity
A-119637 is a potent, alpha1D-selective antagonist.
Smiles
O=C1C=2C(=CSC2NC(=O)N1CCN3CCN(CC3)C4=C(OC)C=CC=C4)C5=CC=CC=C5
Molecular Formula
C25H26N4O3S
Molecular Weight
462.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A-119637

structure in first source

CAS Number255713-47-4
PubChem CID9890547
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
Molecular FormulaC25H26N4O3S
Molecular Weight462.6
XLogP3.9
Topological Polar Surface Area93.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity695
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4=C(NC3=O)SC=C4C5=CC=CC=C5
InChI
InChI=1S/C25H26N4O3S/c1-32-21-10-6-5-9-20(21)28-14-11-27(12-15-28)13-16-29-24(30)22-19(18-7-3-2-4-8-18)17-33-23(22)26-25(29)31/h2-10,17H,11-16H2,1H3,(H,26,31)
InChIKey
HLVQBOYEHQRWHG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A-119637
CAS: 255713-47-4
CID: 9890547
Formula: C25H26N4O3S
MW: 462.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.6
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass462.17256188
Monoisotopic Mass462.17256188
Topological Polar Surface Area93.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity695
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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CatalogName
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