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CAT: 0926-TJD94488-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-TJD94488-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2118944-88-8
MDL Number
MFCD31657378
Smiles
CC1=CC (=CC (=C1O) C) C2=NC3=C (C4=C (S3) CN (CC4) C) C (=O) N2
Molecular Formula
C18H19N3O2S
Molecular Weight
341.43 g/mol
Controlled
No

Chemical Information

2-(4-Hydroxy-3,5-Dimethylphenyl)-7-Methyl-5,6,7,8-Tetrahydropyrido[4',3':4,5]thieno[2,3-D]pyrimidin-4(3h)-One
CAS Number2118944-88-8
PubChem CID135567026
IUPAC Name5-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
Molecular FormulaC18H19N3O2S
Molecular Weight341.4
XLogP2.6
Topological Polar Surface Area93.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity542
SMILES
CC1=CC(=CC(=C1O)C)C2=NC3=C(C4=C(S3)CN(CC4)C)C(=O)N2
InChI
InChI=1S/C18H19N3O2S/c1-9-6-11(7-10(2)15(9)22)16-19-17(23)14-12-4-5-21(3)8-13(12)24-18(14)20-16/h6-7,22H,4-5,8H2,1-3H3,(H,19,20,23)
InChIKey
PXJZRFLBUBYEPV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Hydroxy-3,5-Dimethylphenyl)-7-Methyl-5,6,7,8-Tetrahydropyrido[4',3':4,5]thieno[2,3-D]pyrimidin-4(3h)-One
CAS: 2118944-88-8
CID: 135567026
Formula: C18H19N3O2S
MW: 341.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.4
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass341.11979803
Monoisotopic Mass341.11979803
Topological Polar Surface Area93.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity542
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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