ISDA: 13NB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CUR

IUPAC Name: N-(2-{[(furan-2-yl)methyl]sulfanyl}ethyl)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCSCc1ccco1)c1ccccc1

InChI: InChI=1S/C14H15NO2S/c16-14(12-5-2-1-3-6-12)15-8-10-18-11-13-7-4-9-17-13/h1-7,9H,8,10-11H2,(H,15,16)

InChI Key: QLVJAPWKBRXUOG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H15 N O2 S

Molecular weight: 261.339

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(2-{[(furan-2-yl)methyl]sulfanyl}ethyl)benzamide
OpenEye OEToolkits	3.1.0.0	~{N}-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCCSCc1ccco1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C14H15NO2S/c16-14(12-5-2-1-3-6-12)15-8-10-18-11-13-7-4-9-17-13/h1-7,9H,8,10-11H2,(H,15,16)
InChIKey	InChI	1.06	QLVJAPWKBRXUOG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCCSCc1occc1)c2ccccc2
SMILES	CACTVS	3.385	O=C(NCCSCc1occc1)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(=O)NCCSCc2ccco2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(=O)NCCSCc2ccco2

Chemical Database Mapping

Database	Reference ID
PubChem	2823314
ZINC	ZINC000004364726