2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Formula:C19H16N2O3S Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.

MolName	2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
MolecularFormula	C19H16N2O3S
Smiles	O=C1NC(/C=C/c(cc2)cc3c2OCO3)=Nc2c1c(CCCC1)c1s2
InChI	InChI=1S/C19H16N2O3S/c22-18-17-12-3-1-2-4-15(12)25-19(17)21-16(20-18)8-6-11-5-7-13-14(9-11)24-10-23-13/h5-9H,1-4,10H2,(H,20,21,22)
InChIK	WTXXZHAMMSXUMQ-UHFFFAOYSA-N
TotalMolweight	352.413
Molweight	352.413
MonoisotopicMass	352.088163
CLogP	3.8864
CLogS	-5.538
H Acceptors	5
H Donors	1
TotalSurfaceArea	255.94
Relative PSA	0.29839
PolarSurfaceArea	88.16
Druglikeness	-0.35847
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.56
Fragments	1
Non HAtoms	25
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	2
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Amides	1
StereoCon

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1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

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