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

C27H21F4NO6S — CID 152805397

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

1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 152805397) has the molecular formula C27H21F4NO6S and a molecular weight of 563.53 g/mol. Its IUPAC name is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• PubChem CID: 152805397
• Molecular Formula: C27H21F4NO6S
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.10
• IUPAC Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2ccc(OC(F)(F)F)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
• InChI: InChI=1S/C27H21F4NO6S/c1-36-24-13-15(5-9-22(24)37-12-11-33)20(34)7-8-21(35)19-6-10-23(38-27(29,30)31)25(32-19)17-14-39-26-16(17)3-2-4-18(26)28/h2-6,9-10,13-14,33H,7-8,11-12H2,1H3
• InChIKey: SPJVIWCNKXJPLN-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 152805397) is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

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

The canonical SMILES for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OC(F)(F)F)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.

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

The InChIKey is SPJVIWCNKXJPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4NO6S/c1-36-24-13-15(5-9-22(24)37-12-11-33)20(34)7-8-21(35)19-6-10-23(38-27(29,30)31)25(32-19)17-14-39-26-16(17)3-2-4-18(26)28/h2-6,9-10,13-14,33H,7-8,11-12H2,1H3.

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

1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 563.53 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 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-(trifluoromethoxy)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 152805397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).