ISDA: 14UP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DN3

IUPAC Name: (quinoxalin-2-yl)(thiomorpholin-4-yl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cnc2ccccc2n1)N1CCSCC1

InChI: InChI=1S/C13H13N3OS/c17-13(16-5-7-18-8-6-16)12-9-14-10-3-1-2-4-11(10)15-12/h1-4,9H,5-8H2

InChI Key: QAVZRUAJSAZGEL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H13 N3 O S

Molecular weight: 259.327

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(quinoxalin-2-yl)(thiomorpholin-4-yl)methanone
OpenEye OEToolkits	3.1.0.0	quinoxalin-2-yl(thiomorpholin-4-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(c1cnc2ccccc2n1)N1CCSCC1
InChI	InChI	1.06	InChI=1S/C13H13N3OS/c17-13(16-5-7-18-8-6-16)12-9-14-10-3-1-2-4-11(10)15-12/h1-4,9H,5-8H2
InChIKey	InChI	1.06	QAVZRUAJSAZGEL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCSCC1)c2cnc3ccccc3n2
SMILES	CACTVS	3.385	O=C(N1CCSCC1)c2cnc3ccccc3n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)ncc(n2)C(=O)N3CCSCC3
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)ncc(n2)C(=O)N3CCSCC3