4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione

C27H24FNO4S — CID 147747368

About 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione

4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione (PubChem CID 147747368) has the molecular formula C27H24FNO4S and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione.

Molecular Properties

• Compound Name: 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione
• PubChem CID: 147747368
• Molecular Formula: C27H24FNO4S
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.14
• IUPAC Name: 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione
• SMILES: COc1ccc(C(=O)CC(C)(C)C(=O)c2cccc(-c3csc4c(F)cccc34)n2)cc1OC
• InChI: InChI=1S/C27H24FNO4S/c1-27(2,14-22(30)16-11-12-23(32-3)24(13-16)33-4)26(31)21-10-6-9-20(29-21)18-15-34-25-17(18)7-5-8-19(25)28/h5-13,15H,14H2,1-4H3
• InChIKey: HBNNLRQDASMRKE-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione?

The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione (CID 147747368) is 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione.

What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione?

The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione is COc1ccc(C(=O)CC(C)(C)C(=O)c2cccc(-c3csc4c(F)cccc34)n2)cc1OC.

What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione?

The InChIKey is HBNNLRQDASMRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4S/c1-27(2,14-22(30)16-11-12-23(32-3)24(13-16)33-4)26(31)21-10-6-9-20(29-21)18-15-34-25-17(18)7-5-8-19(25)28/h5-13,15H,14H2,1-4H3.

What are the key properties of 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione?

4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione has a molecular weight of 477.56 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethoxyphenyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2,2-dimethylbutane-1,4-dione is sourced from PubChem (CID 147747368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).