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C27H19N4O3ClS | Cheminformatics
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3-chloro-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide

Molecular Formula : C27H19N4O3ClS | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
3-chloro-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide is not a drug-like molecule.

MolName : 3-chloro-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide

MolecularFormula : C27H19N4O3ClS

Smiles : O=C(c(sc1c2cccc1)c2Cl)N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2

InChI : InChI=1S/C27H19ClN4O3S/c28-24-20-8-4-5-9-23(20)36-26(24)27(33)30-29-15-18-16-32(19-6-2-1-3-7-19)31-25(18)17-10-11-21-22(14-17)35-13-12-34-21/h1-11,14-16H,12-13H2,(H,30,33)

InChIK : WTSKYWLTTJZZQK-UHFFFAOYSA-N

TotalMolweight : 514.992

Molweight : 514.992

MonoisotopicMass : 514.086638

CLogP : 5.6266

CLogS : -7.501

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 374.45

Relative PSA : 0.2516

PolarSurfaceArea : 105.98

Druglikeness : -0.25706

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone

Shape Index : 0.47222

Fragments : 1

Non HAtoms : 36

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 5

Aromatic Atoms : 26

Sp3Atoms : 4

Symmetricatoms : 2

Aromatic Nitrogens : 2

StereoCon :

Click to Load Molecule:
1 - 3-chloro-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
2 - 3-chloro-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
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