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C23H18N2O5S | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

Molecular Formula : C23H18N2O5S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.

MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

MolecularFormula : C23H18N2O5S

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccs1)N(Cc1cnccc1)C1=O)/C1=O

InChI : InChI=1S/C23H18N2O5S/c26-21(15-5-6-16-17(11-15)30-9-8-29-16)19-20(18-4-2-10-31-18)25(23(28)22(19)27)13-14-3-1-7-24-12-14/h1-7,10-12,20,26H,8-9,13H2/t20-/m0/s1

InChIK : XJBHVBSSWPVARH-FQEVSTJZSA-N

TotalMolweight : 434.471

Molweight : 434.471

MonoisotopicMass : 434.093643

CLogP : 2.2017

CLogS : -2.868

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 309.33

Relative PSA : 0.30408

PolarSurfaceArea : 117.2

Druglikeness : -5.0256

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.48387

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 7

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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