ethyl 2-((2-hydroxynaphthalen-1-yl)methyleneamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

ID: ALA2259996

Chembl Id: CHEMBL2259996

PubChem CID: 135419608

Max Phase: Preclinical

Molecular Formula: C22H21NO3S

Molecular Weight: 379.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)sc2c1CCCC2

Standard InChI:  InChI=1S/C22H21NO3S/c1-2-26-22(25)20-16-9-5-6-10-19(16)27-21(20)23-13-17-15-8-4-3-7-14(15)11-12-18(17)24/h3-4,7-8,11-13,24H,2,5-6,9-10H2,1H3/b23-13+

Standard InChI Key:  FARFZLRGHSZJQP-YDZHTSKRSA-N

Alternative Forms

1. Parent:

   

   ALA2259996

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 379.48

Molecular Weight (Monoisotopic): 379.1242

AlogP: 5.41

#Rotatable Bonds: 4

Polar Surface Area: 58.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.63

CX Basic pKa: ┄

CX LogP: 6.42

CX LogD: 6.40

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.03

References

1. Altundas A, Sar N, Colak N, Ogutcu H.  (2010)  Synthesis and biological activity of new cycloalkylthiophene-Schiff bases and their Cr(III) and Zn(II) complexes,  19  (6): [10.1007/s00044-009-9214-8]

Source

Source(1):

• Scientific Literature