1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione

C35H32FNO7S — CID 167676614

About 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione

1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione (PubChem CID 167676614) has the molecular formula C35H32FNO7S and a molecular weight of 629.71 g/mol. Its IUPAC name is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione
• PubChem CID: 167676614
• Molecular Formula: C35H32FNO7S
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.19
• IUPAC Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione
• SMILES: COc1ccc(COCCOc2ccc(C(=O)CCC(=O)c3ccc(OC)c(-c4csc5c(F)cccc45)n3)cc2OC)cc1
• InChI: InChI=1S/C35H32FNO7S/c1-40-24-10-7-22(8-11-24)20-43-17-18-44-31-15-9-23(19-33(31)42-3)29(38)13-14-30(39)28-12-16-32(41-2)34(37-28)26-21-45-35-25(26)5-4-6-27(35)36/h4-12,15-16,19,21H,13-14,17-18,20H2,1-3H3
• InChIKey: VZAAKODMZCSFEM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 93.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione?

The IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione (CID 167676614) is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione.

What is the SMILES notation for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione?

The canonical SMILES for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione is COc1ccc(COCCOc2ccc(C(=O)CCC(=O)c3ccc(OC)c(-c4csc5c(F)cccc45)n3)cc2OC)cc1.

What is the InChIKey of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione?

The InChIKey is VZAAKODMZCSFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FNO7S/c1-40-24-10-7-22(8-11-24)20-43-17-18-44-31-15-9-23(19-33(31)42-3)29(38)13-14-30(39)28-12-16-32(41-2)34(37-28)26-21-45-35-25(26)5-4-6-27(35)36/h4-12,15-16,19,21H,13-14,17-18,20H2,1-3H3.

What are the key properties of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione?

1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione has a molecular weight of 629.71 g/mol, XLogP of 7.57, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione is sourced from PubChem (CID 167676614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).