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

C30H31FO9S2 — CID 139547032

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

4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139547032) has the molecular formula C30H31FO9S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• PubChem CID: 139547032
• Molecular Formula: C30H31FO9S2
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.14
• IUPAC Name: 4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(O)O)cc2c1F
• InChI: InChI=1S/C30H31FO9S2/c1-15(30(36)37)9-20(33)26-12-18-24(42-26)14-22(39-3)29(28(18)31)40-8-4-5-16-10-17-11-25(19(32)6-7-27(34)35)41-23(17)13-21(16)38-2/h10-15,30,36-37H,4-9H2,1-3H3,(H,34,35)/t15-/m0/s1
• InChIKey: HLNRLGLSWWNCLJ-HNNXBMFYSA-N
• XLogP: 5.85
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139547032) is 4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(O)O)cc2c1F.

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

The InChIKey is HLNRLGLSWWNCLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C30H31FO9S2/c1-15(30(36)37)9-20(33)26-12-18-24(42-26)14-22(39-3)29(28(18)31)40-8-4-5-16-10-17-11-25(19(32)6-7-27(34)35)41-23(17)13-21(16)38-2/h10-15,30,36-37H,4-9H2,1-3H3,(H,34,35)/t15-/m0/s1.

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

4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 618.70 g/mol, XLogP of 5.85, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139547032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).