ISDA: 5XGI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 84R

IUPAC Name: 3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1

InChI: InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)15-17-13-6-11-21-14(13)16(18-15)19-7-9-20-10-8-19/h1-6,11H,7-10H2

InChI Key: RBDRSWPTRGNKIG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H16 N4 O2 S

Molecular weight: 328.389

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H16N4O2S/c17-11-7-10(8-12(21)9-11)15-18-13-1-6-23-14(13)16(19-15)20-2-4-22-5-3-20/h1,6-9,21H,2-5,17H2
InChIKey	InChI	1.03	GTKGIORNQYOWBR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4
SMILES	CACTVS	3.385	Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1csc2c1nc(nc2N3CCOCC3)c4cc(cc(c4)O)N
SMILES	OpenEye OEToolkits	2.0.6	c1csc2c1nc(nc2N3CCOCC3)c4cc(cc(c4)O)N

Chemical Database Mapping

Database	Reference ID
PubChem	133053537
SureChEMBL	24885730