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C21H15N3O3S | Cheminformatics
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3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one

Molecular Formula : C21H15N3O3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is a drug-like molecule.

MolName : 3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one

MolecularFormula : C21H15N3O3S

Smiles : O=C(c1c(N=C2)scc1-c1ccccc1)N2/N=C\c(cc1)cc2c1OCCO2

InChI : InChI=1S/C21H15N3O3S/c25-21-19-16(15-4-2-1-3-5-15)12-28-20(19)22-13-24(21)23-11-14-6-7-17-18(10-14)27-9-8-26-17/h1-7,10-13H,8-9H2

InChIK : NIXOOPDIWGSNEU-UHFFFAOYSA-N

TotalMolweight : 389.434

Molweight : 389.434

MonoisotopicMass : 389.083412

CLogP : 4.084

CLogS : -6.117

H Acceptors : 6

TotalSurfaceArea : 286.81

Relative PSA : 0.27883

PolarSurfaceArea : 91.73

Druglikeness : -1.4556

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 4

Symmetricatoms : 2

StereoCon :

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1 - 3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
2 - 3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
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