2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid

C104H93F4N5O20S4 — CID 158702917

About 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid

2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid (PubChem CID 158702917) has the molecular formula C104H93F4N5O20S4 and a molecular weight of 1937.16 g/mol. Its IUPAC name is 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid
• PubChem CID: 158702917
• Molecular Formula: C104H93F4N5O20S4
• Molecular Weight: 1937.16 g/mol
• Exact Mass: 1935.52
• IUPAC Name: 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1O.COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCC=O.COc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCCO.COc1cc(C(=O)O)ccc1OCCCO.NCC(O)c1cccc(-c2csc3c(F)cccc23)n1
• InChI: InChI=1S/C27H26FNO5S.C27H22FNO5S.C24H18FNO4S.C15H13FN2OS.C11H14O5/c2*1-33-26-15-17(9-12-25(26)34-14-4-13-30)23(31)10-11-24(32)22-8-3-7-21(29-22)19-16-35-27-18(19)5-2-6-20(27)28;1-30-23-12-14(8-9-22(23)29)20(27)10-11-21(28)19-7-3-6-18(26-19)16-13-31-24-15(16)4-2-5-17(24)25;16-11-4-1-3-9-10(8-20-15(9)11)12-5-2-6-13(18-12)14(19)7-17;1-15-10-7-8(11(13)14)3-4-9(10)16-6-2-5-12/h2-3,5-9,12,15-16,24,30,32H,4,10-11,13-14H2,1H3;2-3,5-9,12-13,15-16H,4,10-11,14H2,1H3;2-9,12-13,29H,10-11H2,1H3;1-6,8,14,19H,7,17H2;3-4,7,12H,2,5-6H2,1H3,(H,13,14)
• InChIKey: IHTPTKOLSGEQOL-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 383.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1937.16
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid?

The IUPAC name of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid (CID 158702917) is 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid.

What is the SMILES notation for 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid?

The canonical SMILES for 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid is COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1O.COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCC=O.COc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCCO.COc1cc(C(=O)O)ccc1OCCCO.NCC(O)c1cccc(-c2csc3c(F)cccc23)n1.

What is the InChIKey of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid?

The InChIKey is IHTPTKOLSGEQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5S.C27H22FNO5S.C24H18FNO4S.C15H13FN2OS.C11H14O5/c2*1-33-26-15-17(9-12-25(26)34-14-4-13-30)23(31)10-11-24(32)22-8-3-7-21(29-22)19-16-35-27-18(19)5-2-6-20(27)28;1-30-23-12-14(8-9-22(23)29)20(27)10-11-21(28)19-7-3-6-18(26-19)16-13-31-24-15(16)4-2-5-17(24)25;16-11-4-1-3-9-10(8-20-15(9)11)12-5-2-6-13(18-12)14(19)7-17;1-15-10-7-8(11(13)14)3-4-9(10)16-6-2-5-12/h2-3,5-9,12,15-16,24,30,32H,4,10-11,13-14H2,1H3;2-3,5-9,12-13,15-16H,4,10-11,14H2,1H3;2-9,12-13,29H,10-11H2,1H3;1-6,8,14,19H,7,17H2;3-4,7,12H,2,5-6H2,1H3,(H,13,14).

What are the key properties of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid?

2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid has a molecular weight of 1937.16 g/mol, XLogP of 21.40, 38 rotatable bonds, 7 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)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[4-(3-hydroxypropoxy)-3-methoxyphenyl]butan-1-one;1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)butane-1,4-dione;3-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal;4-(3-hydroxypropoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 158702917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).