ethyl 2-((2-hydroxynaphthalen-1-yl)methyleneamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ID: ALA2259995

Chembl Id: CHEMBL2259995

PubChem CID: 135509051

Max Phase: Preclinical

Molecular Formula: C21H19NO3S

Molecular Weight: 365.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)sc2c1CCC2

Standard InChI:  InChI=1S/C21H19NO3S/c1-2-25-21(24)19-15-8-5-9-18(15)26-20(19)22-12-16-14-7-4-3-6-13(14)10-11-17(16)23/h3-4,6-7,10-12,23H,2,5,8-9H2,1H3/b22-12+

Standard InChI Key:  RNFBNMPEQHRFBY-WSDLNYQXSA-N

Alternative Forms

1. Parent:

   

   ALA2259995

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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: 365.45

Molecular Weight (Monoisotopic): 365.1086

AlogP: 5.02

#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: 5.98

CX LogD: 5.96

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -1.08

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