(2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione

C29H28FNO7S — CID 157235321

About (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione

(2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione (PubChem CID 157235321) has the molecular formula C29H28FNO7S and a molecular weight of 553.61 g/mol. Its IUPAC name is (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione
• PubChem CID: 157235321
• Molecular Formula: C29H28FNO7S
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.16
• IUPAC Name: (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione
• SMILES: COc1cc(C(=O)C[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
• InChI: InChI=1S/C29H28FNO7S/c1-36-25-9-7-22(31-27(25)20-16-39-29-19(20)4-3-5-21(29)30)28(35)18(10-11-32)14-23(34)17-6-8-24(38-13-12-33)26(15-17)37-2/h3-9,15-16,18,32-33H,10-14H2,1-2H3/t18-/m1/s1
• InChIKey: AUOKCWBKTGOJJU-GOSISDBHSA-N
• XLogP: 4.95
• TPSA: 115.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione?

The IUPAC name of (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione (CID 157235321) is (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione.

What is the SMILES notation for (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione?

The canonical SMILES for (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione is COc1cc(C(=O)C[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.

What is the InChIKey of (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione?

The InChIKey is AUOKCWBKTGOJJU-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28FNO7S/c1-36-25-9-7-22(31-27(25)20-16-39-29-19(20)4-3-5-21(29)30)28(35)18(10-11-32)14-23(34)17-6-8-24(38-13-12-33)26(15-17)37-2/h3-9,15-16,18,32-33H,10-14H2,1-2H3/t18-/m1/s1.

What are the key properties of (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione?

(2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione has a molecular weight of 553.61 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(2-hydroxyethyl)butane-1,4-dione is sourced from PubChem (CID 157235321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).