1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one

2.1.2 InChI

InChI=1S/C16H15N3O3S/c1-2-9-5-11-10(6-14(21)22-13(11)7-12(9)20)8-23-16-15(17)18-3-4-19-16/h3-7,20H,2,8H2,1H3,(H2,17,18)

2.1.3 InChI Key

KABJBCXRECTLLG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=CC2=C(C=C1O)OC(=O)C=C2CSC3=NC=CN=C3N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos033662426

2. Zinc225696306

3. Z1913691094

4. 1808823-02-0

2.3 Create Date

2015-12-11

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₅N₃O₃S
Molecular Weight	329.4 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	329.08341252 g/mol
Monoisotopic Mass	329.08341252 g/mol
Topological Polar Surface Area	124 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	474
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Ethyl 4 - (1-Hydroxy -1 - Methyl Ethyl ) -2-Propyl-Imidazole-5-Carboxylate