(2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C31H30BrFO10S2 — CID 139532183

About (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139532183) has the molecular formula C31H30BrFO10S2 and a molecular weight of 725.61 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 139532183
• Molecular Formula: C31H30BrFO10S2
• Molecular Weight: 725.61 g/mol
• Exact Mass: 724.04
• IUPAC Name: (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-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)c1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1Br
• InChI: InChI=1S/C31H30BrFO10S2/c1-14(30(36)37)8-18(34)24-10-16-22(44-24)12-20(40-3)28(26(16)32)42-6-5-7-43-29-21(41-4)13-23-17(27(29)33)11-25(45-23)19(35)9-15(2)31(38)39/h10-15H,5-9H2,1-4H3,(H,36,37)(H,38,39)/t14-,15-/m0/s1
• InChIKey: SBNPDSPKROLOCB-GJZGRUSLSA-N
• XLogP: 7.47
• 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	725.61
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139532183) is (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-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)c1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1Br.

What is the InChIKey of (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is SBNPDSPKROLOCB-GJZGRUSLSA-N. The full InChI is InChI=1S/C31H30BrFO10S2/c1-14(30(36)37)8-18(34)24-10-16-22(44-24)12-20(40-3)28(26(16)32)42-6-5-7-43-29-21(41-4)13-23-17(27(29)33)11-25(45-23)19(35)9-15(2)31(38)39/h10-15H,5-9H2,1-4H3,(H,36,37)(H,38,39)/t14-,15-/m0/s1.

What are the key properties of (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

(2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 725.61 g/mol, XLogP of 7.47, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139532183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).