ISDA: 9YBV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CT9

IUPAC Name: N-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(CNc2cnc3c(c2)COCC3)c1

InChI: InChI=1S/C13H14N2OS/c1-2-12(17-5-1)8-14-11-6-10-9-16-4-3-13(10)15-7-11/h1-2,5-7,14H,3-4,8-9H2

InChI Key: UZJUKZQOUWKUSC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H16 N2 O S

Molecular weight: 260.355

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine
OpenEye OEToolkits	3.1.0.0	~{N}-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5~{H}-pyrano[4,3-b]pyridin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccc(CNc2cnc3CCOCc3c2)s1
InChI	InChI	1.06	InChI=1S/C14H16N2OS/c1-10-2-3-13(18-10)8-15-12-6-11-9-17-5-4-14(11)16-7-12/h2-3,6-7,15H,4-5,8-9H2,1H3
InChIKey	InChI	1.06	HNPXMFOPNFTQPA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(CNc2cnc3CCOCc3c2)cc1
SMILES	CACTVS	3.385	Cc1sc(CNc2cnc3CCOCc3c2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(s1)CNc2cc3c(nc2)CCOC3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(s1)CNc2cc3c(nc2)CCOC3