(3E)-9-oxo-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

Formula:C26H18N4O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (3E)-9-oxo-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.

MolName	(3E)-9-oxo-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
MolecularFormula	C26H18N4O3S
Smiles	OC(c(cc1)cc(N=C2N3CC/C2=C\c2cn(-c4ccccc4)nc2-c2cccs2)c1C3=O)=O
InChI	InChI=1S/C26H18N4O3S/c31-25-20-9-8-17(26(32)33)14-21(20)27-24-16(10-11-29(24)25)13-18-15-30(19-5-2-1-3-6-19)28-23(18)22-7-4-12-34-22/h1-9,12-15H,10-11H2,(H,32,33)
InChIK	OXKBDWDRUHDUFZ-UHFFFAOYSA-N
TotalMolweight	466.52
Molweight	466.52
MonoisotopicMass	466.109961
CLogP	3.4217
CLogS	-4.9
H Acceptors	7
H Donors	1
TotalSurfaceArea	336.79
Relative PSA	0.27447
PolarSurfaceArea	116.03
Druglikeness	6.743
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.47059
Fragments	1
Non HAtoms	34
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	6
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	3
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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1 - (3E)-9-oxo-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid | 2 - (3E)-9-oxo-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

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