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5381-20-4 | Benzo[b]thiophene-3-carbaldehyde
CAS No: 5381-20-4 Catalog No: AG0032OE MDL No:MFCD00052376
Product Description
Catalog Number:
AG0032OE
Chemical Name:
Benzo[b]thiophene-3-carbaldehyde
CAS Number:
5381-20-4
Molecular Formula:
C9H6OS
Molecular Weight:
162.2083
MDL Number:
MFCD00052376
IUPAC Name:
1-benzothiophene-3-carbaldehyde
InChI:
InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
InChI Key:
WDJLPQCBTBZTRH-UHFFFAOYSA-N
SMILES:
O=Cc1csc2c1cccc2
EC Number:
611-051-9
NSC Number:
18872
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.014g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.206g/mol
Monoisotopic Mass:
162.014g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| (E)-N-(1-Benzothio-phen-3-yl-methyl-idene)-2,6-dimethyl-aniline. | Acta crystallographica. Section E, Structure reports online 20120301 |
| (E)-3-[(2-Methyl-4-nitro-phen-yl)imino-meth-yl]-1-benzothio-phene. | Acta crystallographica. Section E, Structure reports online 20120201 |
| Identification of novel CYP2A6 inhibitors by virtual screening. | Bioorganic & medicinal chemistry 20111201 |
| Microwave assisted synthesis of novel functionalized hydantoin derivatives and their conversion to 5-(Z) arylidene-4H-imidazoles. | Molecules (Basel, Switzerland) 20110629 |
| Synthesis and evaluation of benzo[b]thiophene derivatives as inhibitors of alkaline phosphatases. | Bioorganic & medicinal chemistry 20091015 |
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