magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate

C87H87Br3F4MgN6O13S4 — CID 159824780

IUPACmagnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate
SMILESC1CCOC1.CC(O)(CBr)c1cccc(-c2csc3c(F)cccc23)n1.CC(O)(CN)c1cccc(-c2csc3c(F)cccc23)n1.COc1ccc(C(=O)CCC(C)(O)c2cccc(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.N.O.O=C(CBr)c1cccc(-c2csc3c(F)cccc23)n1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C26H24FNO4S.C16H13BrFNOS.C16H15FN2OS.C15H9BrFNOS.C9H10O4.C4H8O.CH3.BrH.Mg.H3N.H2O/c1-26(30,13-12-21(29)16-10-11-22(31-2)23(14-16)32-3)24-9-5-8-20(28-24)18-15-33-25-17(18)6-4-7-19(25)27;1-16(20,9-17)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)18;1-16(20,9-18)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)17;16-7-14(19)13-6-2-5-12(18-13)10-8-20-15-9(10)3-1-4-11(15)17;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-2-4-5-3-1;;;;;/h4-11,14-15,30H,12-13H2,1-3H3;2-8,20H,9H2,1H3;2-8,20H,9,18H2,1H3;1-6,8H,7H2;3-5H,1-2H3,(H,10,11);1-4H2;1H3;1H;;1H3;1H2/q;;;;;;-1;;+2;;/p-1
InChIKeyZAVRLBJDPZCNFI-UHFFFAOYSA-M
MW1892.96 g/mol
LogP17.25
Rot. Bonds20

About magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate

magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate (PubChem CID 159824780) has the molecular formula C87H87Br3F4MgN6O13S4 and a molecular weight of 1892.96 g/mol. Its IUPAC name is magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate.

Molecular Properties

Compound Namemagnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate
PubChem CID159824780
Molecular FormulaC87H87Br3F4MgN6O13S4
Molecular Weight1892.96 g/mol
Exact Mass1888.26
IUPAC Namemagnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate
SMILESC1CCOC1.CC(O)(CBr)c1cccc(-c2csc3c(F)cccc23)n1.CC(O)(CN)c1cccc(-c2csc3c(F)cccc23)n1.COc1ccc(C(=O)CCC(C)(O)c2cccc(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.N.O.O=C(CBr)c1cccc(-c2csc3c(F)cccc23)n1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C26H24FNO4S.C16H13BrFNOS.C16H15FN2OS.C15H9BrFNOS.C9H10O4.C4H8O.CH3.BrH.Mg.H3N.H2O/c1-26(30,13-12-21(29)16-10-11-22(31-2)23(14-16)32-3)24-9-5-8-20(28-24)18-15-33-25-17(18)6-4-7-19(25)27;1-16(20,9-17)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)18;1-16(20,9-18)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)17;16-7-14(19)13-6-2-5-12(18-13)10-8-20-15-9(10)3-1-4-11(15)17;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-2-4-5-3-1;;;;;/h4-11,14-15,30H,12-13H2,1-3H3;2-8,20H,9H2,1H3;2-8,20H,9,18H2,1H3;1-6,8H,7H2;3-5H,1-2H3,(H,10,11);1-4H2;1H3;1H;;1H3;1H2/q;;;;;;-1;;+2;;/p-1
InChIKeyZAVRLBJDPZCNFI-UHFFFAOYSA-M
XLogP17.25
TPSA322.36 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001892.96
LogP ≤ 517.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate?
The IUPAC name of magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate (CID 159824780) is magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate.
What is the SMILES notation for magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate?
The canonical SMILES for magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate is C1CCOC1.CC(O)(CBr)c1cccc(-c2csc3c(F)cccc23)n1.CC(O)(CN)c1cccc(-c2csc3c(F)cccc23)n1.COc1ccc(C(=O)CCC(C)(O)c2cccc(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.N.O.O=C(CBr)c1cccc(-c2csc3c(F)cccc23)n1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate?
The InChIKey is ZAVRLBJDPZCNFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24FNO4S.C16H13BrFNOS.C16H15FN2OS.C15H9BrFNOS.C9H10O4.C4H8O.CH3.BrH.Mg.H3N.H2O/c1-26(30,13-12-21(29)16-10-11-22(31-2)23(14-16)32-3)24-9-5-8-20(28-24)18-15-33-25-17(18)6-4-7-19(25)27;1-16(20,9-17)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)18;1-16(20,9-18)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)17;16-7-14(19)13-6-2-5-12(18-13)10-8-20-15-9(10)3-1-4-11(15)17;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-2-4-5-3-1;;;;;/h4-11,14-15,30H,12-13H2,1-3H3;2-8,20H,9H2,1H3;2-8,20H,9,18H2,1H3;1-6,8H,7H2;3-5H,1-2H3,(H,10,11);1-4H2;1H3;1H;;1H3;1H2/q;;;;;;-1;;+2;;/p-1.
What are the key properties of magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate?
magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate has a molecular weight of 1892.96 g/mol, XLogP of 17.25, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-amino-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanone;1-bromo-2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]propan-2-ol;carbanide;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;oxolane;bromide;hydrate is sourced from PubChem (CID 159824780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).