(3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol

C130H90Br3ClF20N10O31S8 — CID 158117416

IUPAC(3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESCC1(F)[C@H](O)c2c(ccc(Oc3cncc(C#N)c3)c2Br)S1(=O)=O.CC1(F)[C@H](O)c2c(ccc(Oc3cncc(Cl)c3)c2Br)S1(=O)=O.CC1(F)[C@H](O)c2c(ccc(Oc3cncc(F)c3)c2Br)S1(=O)=O.[2H][C@@]1(O)c2c(ccc(Oc3cc(F)cc([N+]#[C-])c3)c2C(F)F)S(=O)(=O)C1(C)F.[C-]#[N+]c1cc(C)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(C)(F)S3(=O)=O)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C#C)C(O)C(C)(F)S3(=O)=O)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](N)C(C)(F)S3(=O)=O)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2CF)C(O)C(C)(F)S3(=O)=O)c1
InChIInChI=1S/C18H14F3NO4S.C18H11F2NO4S.C17H12F4N2O3S.C17H11F4NO4S.C17H12F3NO4S.C15H10BrFN2O4S.C14H10BrClFNO4S.C14H10BrF2NO4S/c1-9-6-10(22-3)8-11(7-9)26-12-4-5-13-15(14(12)17(19)20)16(23)18(2,21)27(13,24)25;1-4-13-14(25-12-8-10(19)7-11(9-12)21-3)5-6-15-16(13)17(22)18(2,20)26(15,23)24;1-17(21)15(22)14-12(27(17,24)25)4-3-11(13(14)16(19)20)26-10-6-8(18)5-9(7-10)23-2;1-17(21)15(23)14-12(27(17,24)25)4-3-11(13(14)16(19)20)26-10-6-8(18)5-9(7-10)22-2;1-17(20)16(22)15-12(8-18)13(3-4-14(15)26(17,23)24)25-11-6-9(19)5-10(7-11)21-2;1-15(17)14(20)12-11(24(15,21)22)3-2-10(13(12)16)23-9-4-8(5-18)6-19-7-9;2*1-14(17)13(19)11-10(23(14,20)21)3-2-9(12(11)15)22-8-4-7(16)5-18-6-8/h4-8,16-17,23H,1-2H3;1,5-9,17,22H,2H3;3-7,15-16H,22H2,1H3;3-7,15-16,23H,1H3;3-7,16,22H,8H2,1H3;2-4,6-7,14,20H,1H3;2*2-6,13,19H,1H3/t16-,18?;;2*15-,17?;;14-,15?;2*13-,14?/m1.11.111/s1/i;;;15D;;;;
InChIKeyFREKWLNCQATCKG-MBDGEHJASA-N
MW3200.86 g/mol
LogP31.87
Rot. Bonds20

About (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol

(3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol (PubChem CID 158117416) has the molecular formula C130H90Br3ClF20N10O31S8 and a molecular weight of 3200.86 g/mol. Its IUPAC name is (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name(3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol
PubChem CID158117416
Molecular FormulaC130H90Br3ClF20N10O31S8
Molecular Weight3200.86 g/mol
Exact Mass3195.05
IUPAC Name(3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESCC1(F)[C@H](O)c2c(ccc(Oc3cncc(C#N)c3)c2Br)S1(=O)=O.CC1(F)[C@H](O)c2c(ccc(Oc3cncc(Cl)c3)c2Br)S1(=O)=O.CC1(F)[C@H](O)c2c(ccc(Oc3cncc(F)c3)c2Br)S1(=O)=O.[2H][C@@]1(O)c2c(ccc(Oc3cc(F)cc([N+]#[C-])c3)c2C(F)F)S(=O)(=O)C1(C)F.[C-]#[N+]c1cc(C)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(C)(F)S3(=O)=O)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C#C)C(O)C(C)(F)S3(=O)=O)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](N)C(C)(F)S3(=O)=O)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2CF)C(O)C(C)(F)S3(=O)=O)c1
InChIInChI=1S/C18H14F3NO4S.C18H11F2NO4S.C17H12F4N2O3S.C17H11F4NO4S.C17H12F3NO4S.C15H10BrFN2O4S.C14H10BrClFNO4S.C14H10BrF2NO4S/c1-9-6-10(22-3)8-11(7-9)26-12-4-5-13-15(14(12)17(19)20)16(23)18(2,21)27(13,24)25;1-4-13-14(25-12-8-10(19)7-11(9-12)21-3)5-6-15-16(13)17(22)18(2,20)26(15,23)24;1-17(21)15(22)14-12(27(17,24)25)4-3-11(13(14)16(19)20)26-10-6-8(18)5-9(7-10)23-2;1-17(21)15(23)14-12(27(17,24)25)4-3-11(13(14)16(19)20)26-10-6-8(18)5-9(7-10)22-2;1-17(20)16(22)15-12(8-18)13(3-4-14(15)26(17,23)24)25-11-6-9(19)5-10(7-11)21-2;1-15(17)14(20)12-11(24(15,21)22)3-2-10(13(12)16)23-9-4-8(5-18)6-19-7-9;2*1-14(17)13(19)11-10(23(14,20)21)3-2-9(12(11)15)22-8-4-7(16)5-18-6-8/h4-8,16-17,23H,1-2H3;1,5-9,17,22H,2H3;3-7,15-16H,22H2,1H3;3-7,15-16,23H,1H3;3-7,16,22H,8H2,1H3;2-4,6-7,14,20H,1H3;2*2-6,13,19H,1H3/t16-,18?;;2*15-,17?;;14-,15?;2*13-,14?/m1.11.111/s1/i;;;15D;;;;
InChIKeyFREKWLNCQATCKG-MBDGEHJASA-N
XLogP31.87
TPSA598.85 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003200.86
LogP ≤ 531.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol?
The IUPAC name of (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol (CID 158117416) is (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol.
What is the SMILES notation for (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol?
The canonical SMILES for (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol is CC1(F)[C@H](O)c2c(ccc(Oc3cncc(C#N)c3)c2Br)S1(=O)=O.CC1(F)[C@H](O)c2c(ccc(Oc3cncc(Cl)c3)c2Br)S1(=O)=O.CC1(F)[C@H](O)c2c(ccc(Oc3cncc(F)c3)c2Br)S1(=O)=O.[2H][C@@]1(O)c2c(ccc(Oc3cc(F)cc([N+]#[C-])c3)c2C(F)F)S(=O)(=O)C1(C)F.[C-]#[N+]c1cc(C)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(C)(F)S3(=O)=O)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C#C)C(O)C(C)(F)S3(=O)=O)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](N)C(C)(F)S3(=O)=O)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2CF)C(O)C(C)(F)S3(=O)=O)c1.
What is the InChIKey of (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol?
The InChIKey is FREKWLNCQATCKG-MBDGEHJASA-N. The full InChI is InChI=1S/C18H14F3NO4S.C18H11F2NO4S.C17H12F4N2O3S.C17H11F4NO4S.C17H12F3NO4S.C15H10BrFN2O4S.C14H10BrClFNO4S.C14H10BrF2NO4S/c1-9-6-10(22-3)8-11(7-9)26-12-4-5-13-15(14(12)17(19)20)16(23)18(2,21)27(13,24)25;1-4-13-14(25-12-8-10(19)7-11(9-12)21-3)5-6-15-16(13)17(22)18(2,20)26(15,23)24;1-17(21)15(22)14-12(27(17,24)25)4-3-11(13(14)16(19)20)26-10-6-8(18)5-9(7-10)23-2;1-17(21)15(23)14-12(27(17,24)25)4-3-11(13(14)16(19)20)26-10-6-8(18)5-9(7-10)22-2;1-17(20)16(22)15-12(8-18)13(3-4-14(15)26(17,23)24)25-11-6-9(19)5-10(7-11)21-2;1-15(17)14(20)12-11(24(15,21)22)3-2-10(13(12)16)23-9-4-8(5-18)6-19-7-9;2*1-14(17)13(19)11-10(23(14,20)21)3-2-9(12(11)15)22-8-4-7(16)5-18-6-8/h4-8,16-17,23H,1-2H3;1,5-9,17,22H,2H3;3-7,15-16H,22H2,1H3;3-7,15-16,23H,1H3;3-7,16,22H,8H2,1H3;2-4,6-7,14,20H,1H3;2*2-6,13,19H,1H3/t16-,18?;;2*15-,17?;;14-,15?;2*13-,14?/m1.11.111/s1/i;;;15D;;;;.
What are the key properties of (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol?
(3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol has a molecular weight of 3200.86 g/mol, XLogP of 31.87, 20 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 158117416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).