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

Formula:C18H15N3O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(E)-2-(4-nitrophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.

MolName	2-[(E)-2-(4-nitrophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
MolecularFormula	C18H15N3O3S
Smiles	[O-][N+](c1ccc(/C=C/C(N2)=Nc(sc3c4CCCC3)c4C2=O)cc1)=O
InChI	InChI=1S/C18H15N3O3S/c22-17-16-13-3-1-2-4-14(13)25-18(16)20-15(19-17)10-7-11-5-8-12(9-6-11)21(23)24/h5-10H,1-4H2,(H,19,20,22)
InChIK	ZMQFRNJCCVAENY-UHFFFAOYSA-N
TotalMolweight	353.401
Molweight	353.401
MonoisotopicMass	353.083412
CLogP	2.8534
CLogS	-5.287
H Acceptors	6
H Donors	1
TotalSurfaceArea	259.35
Relative PSA	0.33464
PolarSurfaceArea	115.52
Druglikeness	-5.3483
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.6
Fragments	1
Non HAtoms	25
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	5
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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

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