4-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid

Formula:C22H17N3O4S Mutagenic:high Tumorigenic:high Reproductive Effective:high 4-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	4-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid
MolecularFormula	C22H17N3O4S
Smiles	OC(c(cc1)ccc1-c1ccc(/C=N\N(C=Nc2c3c(CCCC4)c4s2)C3=O)o1)=O
InChI	InChI=1S/C22H17N3O4S/c26-21-19-16-3-1-2-4-18(16)30-20(19)23-12-25(21)24-11-15-9-10-17(29-15)13-5-7-14(8-6-13)22(27)28/h5-12H,1-4H2,(H,27,28)
InChIK	XDVBQFQMUZASQM-UHFFFAOYSA-N
TotalMolweight	419.46
Molweight	419.46
MonoisotopicMass	419.093977
CLogP	4.109
CLogS	-6.524
H Acceptors	7
H Donors	1
TotalSurfaceArea	308.12
Relative PSA	0.32526
PolarSurfaceArea	123.71
Druglikeness	3.2461
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde
Shape Index	0.6
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	5
Symmetricatoms	2
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - 4-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid

Request More Details | 4-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments