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89667-80-1 | 6-Heptenoic acid, 7-benzo[b]thien-2-yl-7-(3-pyridinyl)-
CAS No: 89667-80-1 Catalog No: AG0043T2 MDL No:
Product Description
Catalog Number:
AG0043T2
Chemical Name:
6-Heptenoic acid, 7-benzo[b]thien-2-yl-7-(3-pyridinyl)-
CAS Number:
89667-80-1
Molecular Formula:
C20H19NO2S
Molecular Weight:
337.4354
IUPAC Name:
7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid
InChI:
InChI=1S/C20H19NO2S/c22-20(23)11-3-1-2-9-17(16-8-6-12-21-14-16)19-13-15-7-4-5-10-18(15)24-19/h4-10,12-14H,1-3,11H2,(H,22,23)
InChI Key:
CMHQXOFOKHAHJS-UHFFFAOYSA-N
SMILES:
OC(=O)CCCCC=C(c1cc2c(s1)cccc2)c1cccnc1
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.114g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
337.437g/mol
Monoisotopic Mass:
337.114g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.1
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