3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Formula:C15H12N4O3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.

MolName	3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
MolecularFormula	C15H12N4O3S2
Smiles	[O-][N+](c1ccc(/C=N\N(C=Nc2c3c(CCCC4)c4s2)C3=O)s1)=O
InChI	InChI=1S/C15H12N4O3S2/c20-15-13-10-3-1-2-4-11(10)24-14(13)16-8-18(15)17-7-9-5-6-12(23-9)19(21)22/h5-8H,1-4H2
InChIK	VVHOYYXCVRNGKR-UHFFFAOYSA-N
TotalMolweight	360.417
Molweight	360.417
MonoisotopicMass	360.035081
CLogP	2.8196
CLogS	-5.671
H Acceptors	7
TotalSurfaceArea	254.18
Relative PSA	0.43571
PolarSurfaceArea	147.33
Druglikeness	-3.5738
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.58333
Fragments	1
Non HAtoms	24
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	10
Sp3Atoms	5
AcidicOxygens	1
StereoCon

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1 - 3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

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