ISDA: 9ZMH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C3D

IUPAC Name: {[3-bromo-7-(3-hydroxy-3-methylbutoxy)-5-{[(pyridazin-3-yl)methyl]carbamoyl}-1-benzothiophen-2-yl]di(fluoro)methyl}phosphonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cccnn1)c1ccc2sccc2c1

InChI: InChI=1S/C14H11N3OS/c18-14(15-9-12-2-1-6-16-17-12)11-3-4-13-10(8-11)5-7-19-13/h1-8H,9H2,(H,15,18)

InChI Key: FLIZRULQCIKNRQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H21 Br F2 N3 O6 P S

Molecular weight: 580.337

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 14

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	{[3-bromo-7-(3-hydroxy-3-methylbutoxy)-5-{[(pyridazin-3-yl)methyl]carbamoyl}-1-benzothiophen-2-yl]di(fluoro)methyl}phosphonic acid
OpenEye OEToolkits	3.1.0.0	[[3-bromanyl-7-(3-methyl-3-oxidanyl-butoxy)-5-(pyridazin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-bis(fluoranyl)methyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)CCOc1cc(cc2c1sc(c2Br)C(F)(F)P(=O)(O)O)C(=O)NCc1cccnn1
InChI	InChI	1.06	InChI=1S/C20H21BrF2N3O6PS/c1-19(2,28)5-7-32-14-9-11(18(27)24-10-12-4-3-6-25-26-12)8-13-15(21)17(34-16(13)14)20(22,23)33(29,30)31/h3-4,6,8-9,28H,5,7,10H2,1-2H3,(H,24,27)(H2,29,30,31)
InChIKey	InChI	1.06	BRXPMUCPSKFEGQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)CCOc1cc(cc2c(Br)c(sc12)C(F)(F)[P](O)(O)=O)C(=O)NCc3cccnn3
SMILES	CACTVS	3.385	CC(C)(O)CCOc1cc(cc2c(Br)c(sc12)C(F)(F)[P](O)(O)=O)C(=O)NCc3cccnn3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(CCOc1cc(cc2c1sc(c2Br)C(F)(F)P(=O)(O)O)C(=O)NCc3cccnn3)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(CCOc1cc(cc2c1sc(c2Br)C(F)(F)P(=O)(O)O)C(=O)NCc3cccnn3)O