ISDA: 30HL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J6J

IUPAC Name: [3-[5-methyl-4-[2-[2-methyl-5-(3-phosphonooxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]phenyl] dihydrogen phosphate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cc(C3=C(c4csc(-c5ccccc5)c4)CCC3)cs2)cc1

InChI: InChI=1S/C25H20S2/c1-3-8-18(9-4-1)24-14-20(16-26-24)22-12-7-13-23(22)21-15-25(27-17-21)19-10-5-2-6-11-19/h1-6,8-11,14-17H,7,12-13H2

InChI Key: IZZGVQHYCVEVIY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H26 O8 P2 S2

Molecular weight: 604.568

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 39

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[3-[5-methyl-4-[2-[2-methyl-5-(3-phosphonooxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]phenyl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H26O8P2S2/c1-16-24(14-26(38-16)18-6-3-8-20(12-18)34-36(28,29)30)22-10-5-11-23(22)25-15-27(39-17(25)2)19-7-4-9-21(13-19)35-37(31,32)33/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H2,28,29,30)(H2,31,32,33)
InChIKey	InChI	1.06	IZPLCDDYWCLYMT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(cc1C2=C(CCC2)c3cc(sc3C)c4cccc(O[P](O)(O)=O)c4)c5cccc(O[P](O)(O)=O)c5
SMILES	CACTVS	3.385	Cc1sc(cc1C2=C(CCC2)c3cc(sc3C)c4cccc(O[P](O)(O)=O)c4)c5cccc(O[P](O)(O)=O)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(s1)c2cccc(c2)OP(=O)(O)O)C3=C(CCC3)c4cc(sc4C)c5cccc(c5)OP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(s1)c2cccc(c2)OP(=O)(O)O)C3=C(CCC3)c4cc(sc4C)c5cccc(c5)OP(=O)(O)O