2-[(Z)-2-(4-chlorophenyl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]sulfanylacetic acid

Formula:C20H17N2O3ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(Z)-2-(4-chlorophenyl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]sulfanylacetic acid is a drug-like molecule.

MolName	2-[(Z)-2-(4-chlorophenyl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]sulfanylacetic acid
MolecularFormula	C20H17N2O3ClS2
Smiles	OC(CS/C(/C(N1)=Nc(sc2c3CCCC2)c3C1=O)=C\c(cc1)ccc1Cl)=O
InChI	InChI=1S/C20H17ClN2O3S2/c21-12-7-5-11(6-8-12)9-15(27-10-16(24)25)18-22-19(26)17-13-3-1-2-4-14(13)28-20(17)23-18/h5-9H,1-4,10H2,(H,24,25)(H,22,23,26)
InChIK	MLKOPXLBVANDGP-UHFFFAOYSA-N
TotalMolweight	432.951
Molweight	432.951
MonoisotopicMass	432.03691
CLogP	3.9832
CLogS	-5.935
H Acceptors	5
H Donors	2
TotalSurfaceArea	304.66
Relative PSA	0.32823
PolarSurfaceArea	132.3
Druglikeness	-0.026017
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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1 - 2-[(Z)-2-(4-chlorophenyl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]sulfanylacetic acid | 2 - 2-[(Z)-2-(4-chlorophenyl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]sulfanylacetic acid

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