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83621-45-8 | 4H-Thieno[2,3-d]azepine-2-carboxylicacid, 5,6,7,8-tetrahydro-6-(phenylmethyl)-, ethyl ester
CAS No: 83621-45-8 Catalog No: AG0056YS MDL No:
Product Description
Catalog Number:
AG0056YS
Chemical Name:
4H-Thieno[2,3-d]azepine-2-carboxylicacid, 5,6,7,8-tetrahydro-6-(phenylmethyl)-, ethyl ester
CAS Number:
83621-45-8
Molecular Formula:
C18H21NO2S
Molecular Weight:
315.4298
IUPAC Name:
ethyl 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylate
InChI:
InChI=1S/C18H21NO2S/c1-2-21-18(20)17-12-15-8-10-19(11-9-16(15)22-17)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3
InChI Key:
NVUIKIQDZRMQBL-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc2c(s1)CCN(CC2)Cc1ccccc1
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.129g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.431g/mol
Monoisotopic Mass:
315.129g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
57.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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