2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane

C115H114BrF4N6O18PS4 — CID 157137841

About 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane

2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane (PubChem CID 157137841) has the molecular formula C115H114BrF4N6O18PS4 and a molecular weight of 2184.35 g/mol. Its IUPAC name is 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane.

Molecular Properties

• Compound Name: 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane
• PubChem CID: 157137841
• Molecular Formula: C115H114BrF4N6O18PS4
• Molecular Weight: 2184.35 g/mol
• Exact Mass: 2181.60
• IUPAC Name: 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane
• SMILES: C.C.COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CBr)c2)cc1.COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CCC(=O)c3ccc(OC)c(OC)c3)c2)cc1.COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CN)c2)cc1.COc1ccc(COc2cc(C(=O)CCC(=O)c3ccc(OC)c(OC)c3)nc(-c3csc4c(F)cccc34)c2)cc1.N.[2H]CP
• InChI: InChI=1S/C33H30FNO6S.C33H28FNO6S.C23H19BrFNO3S.C23H21FN2O3S.CH5P.2CH4.H3N/c2*1-38-22-10-7-20(8-11-22)18-41-23-16-27(25-19-42-33-24(25)5-4-6-26(33)34)35-28(17-23)30(37)13-12-29(36)21-9-14-31(39-2)32(15-21)40-3;1-28-15-7-5-14(6-8-15)12-29-16-9-20(26-21(10-16)22(27)11-24)18-13-30-23-17(18)3-2-4-19(23)25;1-28-15-7-5-14(6-8-15)12-29-16-9-20(26-21(10-16)22(27)11-25)18-13-30-23-17(18)3-2-4-19(23)24;1-2;;;/h4-11,14-17,19,30,37H,12-13,18H2,1-3H3;4-11,14-17,19H,12-13,18H2,1-3H3;2-10,13,22,27H,11-12H2,1H3;2-10,13,22,27H,11-12,25H2,1H3;2H2,1H3;2*1H4;1H3/i;;;;1D
• InChIKey: PIDURNSBXHRBQT-TTZHHZLVSA-N
• XLogP: 27.68
• TPSA: 335.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2184.35
LogP ≤ 5	27.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane?

The IUPAC name of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane (CID 157137841) is 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane.

What is the SMILES notation for 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane?

The canonical SMILES for 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane is C.C.COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CBr)c2)cc1.COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CCC(=O)c3ccc(OC)c(OC)c3)c2)cc1.COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CN)c2)cc1.COc1ccc(COc2cc(C(=O)CCC(=O)c3ccc(OC)c(OC)c3)nc(-c3csc4c(F)cccc34)c2)cc1.N.[2H]CP.

What is the InChIKey of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane?

The InChIKey is PIDURNSBXHRBQT-TTZHHZLVSA-N. The full InChI is InChI=1S/C33H30FNO6S.C33H28FNO6S.C23H19BrFNO3S.C23H21FN2O3S.CH5P.2CH4.H3N/c2*1-38-22-10-7-20(8-11-22)18-41-23-16-27(25-19-42-33-24(25)5-4-6-26(33)34)35-28(17-23)30(37)13-12-29(36)21-9-14-31(39-2)32(15-21)40-3;1-28-15-7-5-14(6-8-15)12-29-16-9-20(26-21(10-16)22(27)11-24)18-13-30-23-17(18)3-2-4-19(23)25;1-28-15-7-5-14(6-8-15)12-29-16-9-20(26-21(10-16)22(27)11-25)18-13-30-23-17(18)3-2-4-19(23)24;1-2;;;/h4-11,14-17,19,30,37H,12-13,18H2,1-3H3;4-11,14-17,19H,12-13,18H2,1-3H3;2-10,13,22,27H,11-12H2,1H3;2-10,13,22,27H,11-12,25H2,1H3;2H2,1H3;2*1H4;1H3/i;;;;1D;;;.

What are the key properties of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane?

2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane has a molecular weight of 2184.35 g/mol, XLogP of 27.68, 38 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;azane;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol;deuteriomethylphosphane;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one;methane is sourced from PubChem (CID 157137841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).