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873693-47-1 | BENZO[B]THIOPHENE-2-ETHANAMINE, N,N-DIMETHYL-3-[(1R)-1-(2-PYRIDINYL)ETHYL]-
CAS No: 873693-47-1 Catalog No: AG004KOI MDL No:
Product Description
Catalog Number:
AG004KOI
Chemical Name:
BENZO[B]THIOPHENE-2-ETHANAMINE, N,N-DIMETHYL-3-[(1R)-1-(2-PYRIDINYL)ETHYL]-
CAS Number:
873693-47-1
Molecular Formula:
C19H22N2S
Molecular Weight:
310.4564
IUPAC Name:
N,N-dimethyl-2-[3-[(1R)-1-pyridin-2-ylethyl]-1-benzothiophen-2-yl]ethanamine
InChI:
InChI=1S/C19H22N2S/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m0/s1
InChI Key:
NANQRVOKMXDMNL-AWEZNQCLSA-N
SMILES:
CN(CCc1sc2c(c1[C@H](c1ccccn1)C)cccc2)C
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
310.15g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.459g/mol
Monoisotopic Mass:
310.15g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Identification of a novel selective H1-antihistamine with optimized pharmacokinetic properties for clinical evaluation in the treatment of insomnia. | Bioorganic & medicinal chemistry letters 20101001 |
| Novel benzothiophene H1-antihistamines for the treatment of insomnia. | Bioorganic & medicinal chemistry letters 20100401 |
| Characterization of novel selective H1-antihistamines for clinical evaluation in the treatment of insomnia. | Journal of medicinal chemistry 20090910 |
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