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

C26H23NO4S — CID 131973643

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

1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione (PubChem CID 131973643) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 131973643
• Molecular Formula: C26H23NO4S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.13
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
• SMILES: COc1ccc(C(=O)CCC(=O)c2cccc(-c3csc4c(C)cccc34)n2)cc1OC
• InChI: InChI=1S/C26H23NO4S/c1-16-6-4-7-18-19(15-32-26(16)18)20-8-5-9-21(27-20)23(29)12-11-22(28)17-10-13-24(30-2)25(14-17)31-3/h4-10,13-15H,11-12H2,1-3H3
• InChIKey: XUESGJYACKEYJM-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione (CID 131973643) is 1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione.

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

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

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

The InChIKey is XUESGJYACKEYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-16-6-4-7-18-19(15-32-26(16)18)20-8-5-9-21(27-20)23(29)12-11-22(28)17-10-13-24(30-2)25(14-17)31-3/h4-10,13-15H,11-12H2,1-3H3.

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

1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 445.54 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 131973643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).