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

C28H26FNO5S — CID 149386975

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

1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 149386975) has the molecular formula C28H26FNO5S and a molecular weight of 507.58 g/mol. Its IUPAC name is 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• PubChem CID: 149386975
• Molecular Formula: C28H26FNO5S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.15
• IUPAC Name: 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• SMILES: CCc1cc(C(=O)CCC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
• InChI: InChI=1S/C28H26FNO5S/c1-3-17-13-22(20-16-36-28-19(20)5-4-6-21(28)29)30-23(14-17)25(33)9-8-24(32)18-7-10-26(35-12-11-31)27(15-18)34-2/h4-7,10,13-16,31H,3,8-9,11-12H2,1-2H3
• InChIKey: YMTVMDRAOMWZAP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 149386975) is 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

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

The canonical SMILES for 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is CCc1cc(C(=O)CCC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1.

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

The InChIKey is YMTVMDRAOMWZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5S/c1-3-17-13-22(20-16-36-28-19(20)5-4-6-21(28)29)30-23(14-17)25(33)9-8-24(32)18-7-10-26(35-12-11-31)27(15-18)34-2/h4-7,10,13-16,31H,3,8-9,11-12H2,1-2H3.

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

1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 507.58 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 149386975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).