ISDA: 9UYS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQP

IUPAC Name: 5-[3-fluoranyl-5-oxidanyl-4-[1,1,4-tris(oxidanylidene)-1,2,5-thiadiazolidin-2-yl]phenyl]-~{N}-(3-methylbutyl)furan-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CN(c2ccc(-c3ccco3)cc2)S(=O)(=O)N1

InChI: InChI=1S/C12H10N2O4S/c15-12-8-14(19(16,17)13-12)10-5-3-9(4-6-10)11-2-1-7-18-11/h1-7H,8H2,(H,13,15)

InChI Key: MMSYDMPPKRURPP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H20 F N3 O6 S

Molecular weight: 425.431

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[3-fluoranyl-5-oxidanyl-4-[1,1,4-tris(oxidanylidene)-1,2,5-thiadiazolidin-2-yl]phenyl]-~{N}-(3-methylbutyl)furan-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H20FN3O6S/c1-10(2)5-6-20-18(25)15-4-3-14(28-15)11-7-12(19)17(13(23)8-11)22-9-16(24)21-29(22,26)27/h3-4,7-8,10,23H,5-6,9H2,1-2H3,(H,20,25)(H,21,24)
InChIKey	InChI	1.06	ATHNMEGDOBVKBF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CCNC(=O)c1oc(cc1)c2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2
SMILES	CACTVS	3.385	CC(C)CCNC(=O)c1oc(cc1)c2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)CCNC(=O)c1ccc(o1)c2cc(c(c(c2)F)N3CC(=O)NS3(=O)=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CCNC(=O)c1ccc(o1)c2cc(c(c(c2)F)N3CC(=O)NS3(=O)=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	176278354
SureChEMBL	31469595