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NCG31955

CAT: 0926-SIB11270-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-SIB11270-02Size:50 mg
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CAS Number
842112-70-3
MDL Number
MFCD05244579
Smiles
CC1=CC2=C (S1) C3=C (N2C) C (=O) N (N=C3) CC4=CC=CC=C4F
Molecular Formula
C17H14FN3OS
Molecular Weight
327.4 g/mol
Controlled
No

Chemical Information

6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno(2',3':4,5)pyrrolo(2,3-d)pyridazin-5-one

6-[(2-fluorophenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone is an organic heterobicyclic compound, an organonitrogen heterocyclic compound and an organosulfur heterocyclic compound.

CAS Number842112-70-3
PubChem CID654376
IUPAC Name10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
Molecular FormulaC17H14FN3OS
Molecular Weight327.4
XLogP3.1
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity516
SMILES
CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC=CC=C4F
InChI
InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
InChIKey
IEWYEWDDQWYJLU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno(2',3':4,5)pyrrolo(2,3-d)pyridazin-5-one
CAS: 842112-70-3
CID: 654376
Formula: C17H14FN3OS
MW: 327.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight327.4
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass327.08416141
Monoisotopic Mass327.08416141
Topological Polar Surface Area65.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity516
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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