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178688-49-8

178688-49-8 | Thieno[3,2-c]pyridin-2(3H)-one, 4,5,6,7-tetrahydro-, 4-methylbenzenesulfonate (1:1)

CAS No: 178688-49-8 Catalog No: AG002681 MDL No:

Product Description

Catalog Number:
AG002681
Chemical Name:
Thieno[3,2-c]pyridin-2(3H)-one, 4,5,6,7-tetrahydro-, 4-methylbenzenesulfonate (1:1)
CAS Number:
178688-49-8
Molecular Formula:
C14H17NO4S2
Molecular Weight:
327.4191
IUPAC Name:
4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one
InChI:
InChI=1S/C7H9NOS.C7H8O3S/c9-7-3-5-4-8-2-1-6(5)10-7;1-6-2-4-7(5-3-6)11(8,9)10/h8H,1-4H2;2-5H,1H3,(H,8,9,10)
InChI Key:
MRUISMROPFGHOY-UHFFFAOYSA-N
SMILES:
O=C1CC2=C(S1)CCNC2.Cc1ccc(cc1)S(=O)(=O)O

Properties

Complexity:
416  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.06g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
327.413g/mol
Monoisotopic Mass:
327.06g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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