1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(3-methoxy-4-piperidin-4-yloxyphenyl)butane-1,4-dione

C29H27FN2O4S — CID 146818627

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

1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(3-methoxy-4-piperidin-4-yloxyphenyl)butane-1,4-dione (PubChem CID 146818627) has the molecular formula C29H27FN2O4S and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(3-methoxy-4-piperidin-4-yloxyphenyl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(3-methoxy-4-piperidin-4-yloxyphenyl)butane-1,4-dione
• PubChem CID: 146818627
• Molecular Formula: C29H27FN2O4S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.17
• IUPAC Name: 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(3-methoxy-4-piperidin-4-yloxyphenyl)butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OC1CCNCC1
• InChI: InChI=1S/C29H27FN2O4S/c1-35-28-16-18(8-11-27(28)36-19-12-14-31-15-13-19)25(33)9-10-26(34)24-7-3-6-23(32-24)21-17-37-29-20(21)4-2-5-22(29)30/h2-8,11,16-17,19,31H,9-10,12-15H2,1H3
• InChIKey: SBPCQDCVDMDOHA-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(3-methoxy-4-piperidin-4-yloxyphenyl)butane-1,4-dione (CID 146818627) is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(3-methoxy-4-piperidin-4-yloxyphenyl)butane-1,4-dione.

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

The canonical SMILES for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(3-methoxy-4-piperidin-4-yloxyphenyl)butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OC1CCNCC1.

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

The InChIKey is SBPCQDCVDMDOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O4S/c1-35-28-16-18(8-11-27(28)36-19-12-14-31-15-13-19)25(33)9-10-26(34)24-7-3-6-23(32-24)21-17-37-29-20(21)4-2-5-22(29)30/h2-8,11,16-17,19,31H,9-10,12-15H2,1H3.

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

1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(3-methoxy-4-piperidin-4-yloxyphenyl)butane-1,4-dione has a molecular weight of 518.61 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-(3-methoxy-4-piperidin-4-yloxyphenyl)butane-1,4-dione is sourced from PubChem (CID 146818627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).