(E)-3-[2-(difluoromethoxy)phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

Formula:C20H15N3O2F2S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[2-(difluoromethoxy)phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-[2-(difluoromethoxy)phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
MolecularFormula	C20H15N3O2F2S
Smiles	N#C/C(/C(N1)=Nc(sc2c3CCCC2)c3C1=O)=C\c(cccc1)c1OC(F)F
InChI	InChI=1S/C20H15F2N3O2S/c21-20(22)27-14-7-3-1-5-11(14)9-12(10-23)17-24-18(26)16-13-6-2-4-8-15(13)28-19(16)25-17/h1,3,5,7,9,20H,2,4,6,8H2,(H,24,25,26)
InChIK	UVMBIIATNIFGHI-UHFFFAOYSA-N
TotalMolweight	399.42
Molweight	399.42
MonoisotopicMass	399.085303
CLogP	3.7964
CLogS	-5.721
H Acceptors	5
H Donors	1
TotalSurfaceArea	290.8
Relative PSA	0.27486
PolarSurfaceArea	102.72
Druglikeness	-7.4139
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.5
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	6
Symmetricatoms	1
Amides	1
StereoCon

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1 - (E)-3-[2-(difluoromethoxy)phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile | 2 - (E)-3-[2-(difluoromethoxy)phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

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