(2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C33H32F2O8S2 — CID 157204148

About (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 157204148) has the molecular formula C33H32F2O8S2 and a molecular weight of 658.74 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 157204148
• Molecular Formula: C33H32F2O8S2
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.15
• IUPAC Name: (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c(F)c1CCCOc1c(OC)cc2sc(C(=O)[C@@H]3CC[C@H]3C(C)=O)cc2c1F
• InChI: InChI=1S/C33H32F2O8S2/c1-15(33(39)40)10-22(37)27-11-20-25(44-27)13-23(41-3)19(29(20)34)6-5-9-43-32-24(42-4)14-26-21(30(32)35)12-28(45-26)31(38)18-8-7-17(18)16(2)36/h11-15,17-18H,5-10H2,1-4H3,(H,39,40)/t15-,17-,18+/m0/s1
• InChIKey: KVEAGNGKGFJYMS-RYQLBKOJSA-N
• XLogP: 7.51
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 157204148) is (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c(F)c1CCCOc1c(OC)cc2sc(C(=O)[C@@H]3CC[C@H]3C(C)=O)cc2c1F.

What is the InChIKey of (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is KVEAGNGKGFJYMS-RYQLBKOJSA-N. The full InChI is InChI=1S/C33H32F2O8S2/c1-15(33(39)40)10-22(37)27-11-20-25(44-27)13-23(41-3)19(29(20)34)6-5-9-43-32-24(42-4)14-26-21(30(32)35)12-28(45-26)31(38)18-8-7-17(18)16(2)36/h11-15,17-18H,5-10H2,1-4H3,(H,39,40)/t15-,17-,18+/m0/s1.

What are the key properties of (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

(2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 658.74 g/mol, XLogP of 7.51, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-[3-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 157204148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).