1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C16H18N4O3S.Na/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16;/h5-7H,8H2,1-4H3,(H,18,19,20);

2.1.2 InChI Key

QQTLYVVABYKLLQ-UHFFFAOYSA-N

2.1.3 Canonical SMILES

CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=N3)OC.[Na]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tenatoprazole Sodium

2. 335299-59-7

3. Schembl2073013

4. D80757

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈N₄NaO₃S
Molecular Weight	369.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	369.09973090 g/mol
Monoisotopic Mass	369.09973090 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	455
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Tenatoprazole Sodium