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119004-72-7 | Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-phenyl-, methyl ester
CAS No: 119004-72-7 Catalog No: AG000P19 MDL No:MFCD01922029
Product Description
Catalog Number:
AG000P19
Chemical Name:
Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-phenyl-, methyl ester
CAS Number:
119004-72-7
Molecular Formula:
C16H17NO2S
Molecular Weight:
287.3767
MDL Number:
MFCD01922029
IUPAC Name:
methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
InChI:
InChI=1S/C16H17NO2S/c1-19-16(18)14-12-8-7-11(9-13(12)20-15(14)17)10-5-3-2-4-6-10/h2-6,11H,7-9,17H2,1H3
InChI Key:
BVXJDKFMMQTUGI-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(N)sc2c1CCC(C2)c1ccccc1
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.098g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
287.377g/mol
Monoisotopic Mass:
287.098g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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