2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one

C73H74BrF3N4O10S3 — CID 158367990

About 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one

2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one (PubChem CID 158367990) has the molecular formula C73H74BrF3N4O10S3 and a molecular weight of 1400.51 g/mol. Its IUPAC name is 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one
• PubChem CID: 158367990
• Molecular Formula: C73H74BrF3N4O10S3
• Molecular Weight: 1400.51 g/mol
• Exact Mass: 1398.37
• IUPAC Name: 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one
• SMILES: CC(C)c1cc(-c2csc3c(F)cccc23)nc(C(O)CBr)c1.CC(C)c1cc(-c2csc3c(F)cccc23)nc(C(O)CN)c1.COc1ccc(C(=O)CCC(O)c2cc(C(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)O)cc1OC
• InChI: InChI=1S/C28H28FNO4S.C18H17BrFNOS.C18H19FN2OS.C9H10O4/c1-16(2)18-12-22(20-15-35-28-19(20)6-5-7-21(28)29)30-23(13-18)25(32)10-9-24(31)17-8-11-26(33-3)27(14-17)34-4;1-10(2)11-6-15(21-16(7-11)17(22)8-19)13-9-23-18-12(13)4-3-5-14(18)20;1-10(2)11-6-15(21-16(7-11)17(22)8-20)13-9-23-18-12(13)4-3-5-14(18)19;1-12-7-4-3-6(9(10)11)5-8(7)13-2/h5-8,11-16,25,32H,9-10H2,1-4H3;3-7,9-10,17,22H,8H2,1-2H3;3-7,9-10,17,22H,8,20H2,1-2H3;3-5H,1-2H3,(H,10,11)
• InChIKey: GUGORBYUPCMSIC-UHFFFAOYSA-N
• XLogP: 18.21
• TPSA: 216.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.51
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one?

The IUPAC name of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one (CID 158367990) is 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one.

What is the SMILES notation for 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one?

The canonical SMILES for 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one is CC(C)c1cc(-c2csc3c(F)cccc23)nc(C(O)CBr)c1.CC(C)c1cc(-c2csc3c(F)cccc23)nc(C(O)CN)c1.COc1ccc(C(=O)CCC(O)c2cc(C(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.

What is the InChIKey of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one?

The InChIKey is GUGORBYUPCMSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4S.C18H17BrFNOS.C18H19FN2OS.C9H10O4/c1-16(2)18-12-22(20-15-35-28-19(20)6-5-7-21(28)29)30-23(13-18)25(32)10-9-24(31)17-8-11-26(33-3)27(14-17)34-4;1-10(2)11-6-15(21-16(7-11)17(22)8-19)13-9-23-18-12(13)4-3-5-14(18)20;1-10(2)11-6-15(21-16(7-11)17(22)8-20)13-9-23-18-12(13)4-3-5-14(18)19;1-12-7-4-3-6(9(10)11)5-8(7)13-2/h5-8,11-16,25,32H,9-10H2,1-4H3;3-7,9-10,17,22H,8H2,1-2H3;3-7,9-10,17,22H,8,20H2,1-2H3;3-5H,1-2H3,(H,10,11).

What are the key properties of 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one?

2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one has a molecular weight of 1400.51 g/mol, XLogP of 18.21, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 158367990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).