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

C28H25F2NO6S — CID 146822523

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

1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 146822523) has the molecular formula C28H25F2NO6S and a molecular weight of 541.57 g/mol. Its IUPAC name is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• PubChem CID: 146822523
• Molecular Formula: C28H25F2NO6S
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.14
• IUPAC Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCC(F)OC
• InChI: InChI=1S/C28H25F2NO6S/c1-34-24-12-8-20(31-27(24)18-15-38-28-17(18)5-4-6-19(28)29)22(33)10-9-21(32)16-7-11-23(25(13-16)35-2)37-14-26(30)36-3/h4-8,11-13,15,26H,9-10,14H2,1-3H3
• InChIKey: SCHYULTVKQJVOP-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 83.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 146822523) is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

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

The canonical SMILES for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCC(F)OC.

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

The InChIKey is SCHYULTVKQJVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO6S/c1-34-24-12-8-20(31-27(24)18-15-38-28-17(18)5-4-6-19(28)29)22(33)10-9-21(32)16-7-11-23(25(13-16)35-2)37-14-26(30)36-3/h4-8,11-13,15,26H,9-10,14H2,1-3H3.

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

1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 541.57 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 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-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 146822523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).