4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

C30H30F2O10S3 — CID 170614106

About 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 170614106) has the molecular formula C30H30F2O10S3 and a molecular weight of 684.76 g/mol. Its IUPAC name is 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 170614106
• Molecular Formula: C30H30F2O10S3
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.10
• IUPAC Name: 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CCS(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c1F
• InChI: InChI=1S/C30H30F2O10S3/c1-30(2,29(35)36)14-18(34)24-11-16-22(44-24)13-20(40-4)28(26(16)32)42-8-5-7-41-27-19(39-3)12-21-15(25(27)31)10-23(43-21)17(33)6-9-45(37)38/h10-13H,5-9,14H2,1-4H3,(H,35,36)(H,37,38)
• InChIKey: LUVBRFGTJGEENP-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 170614106) is 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is COc1cc2sc(C(=O)CCS(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c1F.

What is the InChIKey of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is LUVBRFGTJGEENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2O10S3/c1-30(2,29(35)36)14-18(34)24-11-16-22(44-24)13-20(40-4)28(26(16)32)42-8-5-7-41-27-19(39-3)12-21-15(25(27)31)10-23(43-21)17(33)6-9-45(37)38/h10-13H,5-9,14H2,1-4H3,(H,35,36)(H,37,38).

What are the key properties of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?

4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 684.76 g/mol, XLogP of 6.74, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(3-sulfinopropanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 170614106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).