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

C32H34FNO7S — CID 146692109

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

(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione (PubChem CID 146692109) has the molecular formula C32H34FNO7S and a molecular weight of 595.69 g/mol. Its IUPAC name is (2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione
• PubChem CID: 146692109
• Molecular Formula: C32H34FNO7S
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.20
• IUPAC Name: (2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)C[C@@H](COC(C)(C)C)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
• InChI: InChI=1S/C32H34FNO7S/c1-32(2,3)41-17-20(15-25(36)19-9-11-26(40-14-13-35)28(16-19)39-5)30(37)24-10-12-27(38-4)29(34-24)22-18-42-31-21(22)7-6-8-23(31)33/h6-12,16,18,20,35H,13-15,17H2,1-5H3/t20-/m0/s1
• InChIKey: QIXLHTYZTBULSS-FQEVSTJZSA-N
• XLogP: 6.38
• TPSA: 104.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione (CID 146692109) is (2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione.

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

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

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

The InChIKey is QIXLHTYZTBULSS-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H34FNO7S/c1-32(2,3)41-17-20(15-25(36)19-9-11-26(40-14-13-35)28(16-19)39-5)30(37)24-10-12-27(38-4)29(34-24)22-18-42-31-21(22)7-6-8-23(31)33/h6-12,16,18,20,35H,13-15,17H2,1-5H3/t20-/m0/s1.

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

(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione has a molecular weight of 595.69 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione is sourced from PubChem (CID 146692109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).