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

C27H24FNO6S — CID 159613161

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

1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 159613161) has the molecular formula C27H24FNO6S and a molecular weight of 509.56 g/mol. Its IUPAC name is 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• PubChem CID: 159613161
• Molecular Formula: C27H24FNO6S
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4ccc(F)cc34)n2)ccc1OCCO
• InChI: InChI=1S/C27H24FNO6S/c1-33-24-9-5-20(29-27(24)19-15-36-26-10-4-17(28)14-18(19)26)22(32)7-6-21(31)16-3-8-23(35-12-11-30)25(13-16)34-2/h3-5,8-10,13-15,30H,6-7,11-12H2,1-2H3
• InChIKey: MMYNUHYTPWACDY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 159613161) is 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

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

The canonical SMILES for 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4ccc(F)cc34)n2)ccc1OCCO.

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

The InChIKey is MMYNUHYTPWACDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO6S/c1-33-24-9-5-20(29-27(24)19-15-36-26-10-4-17(28)14-18(19)26)22(32)7-6-21(31)16-3-8-23(35-12-11-30)25(13-16)34-2/h3-5,8-10,13-15,30H,6-7,11-12H2,1-2H3.

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

1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 509.56 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 159613161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).