trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid

C33H34F2O9S2 — CID 139531872

About trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid

trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 139531872) has the molecular formula C33H34F2O9S2 and a molecular weight of 676.76 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid
• PubChem CID: 139531872
• Molecular Formula: C33H34F2O9S2
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.16
• IUPAC Name: trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid
• SMILES: COc1cc2sc(CCC(C)(C)C(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)[C@@H]3CC[C@H]3C(=O)O)cc2c1F
• InChI: InChI=1S/C33H34F2O9S2/c1-33(2,32(39)40)9-8-16-12-19-23(45-16)14-21(41-3)29(26(19)34)43-10-5-11-44-30-22(42-4)15-24-20(27(30)35)13-25(46-24)28(36)17-6-7-18(17)31(37)38/h12-15,17-18H,5-11H2,1-4H3,(H,37,38)(H,39,40)/t17-,18-/m1/s1
• InChIKey: LZMXQLRIEJWRAY-QZTJIDSGSA-N
• XLogP: 7.60
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
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 trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid (CID 139531872) is trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid is COc1cc2sc(CCC(C)(C)C(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)[C@@H]3CC[C@H]3C(=O)O)cc2c1F.

What is the InChIKey of trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid?

The InChIKey is LZMXQLRIEJWRAY-QZTJIDSGSA-N. The full InChI is InChI=1S/C33H34F2O9S2/c1-33(2,32(39)40)9-8-16-12-19-23(45-16)14-21(41-3)29(26(19)34)43-10-5-11-44-30-22(42-4)15-24-20(27(30)35)13-25(46-24)28(36)17-6-7-18(17)31(37)38/h12-15,17-18H,5-11H2,1-4H3,(H,37,38)(H,39,40)/t17-,18-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid?

trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 676.76 g/mol, XLogP of 7.60, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[5-[3-[[2-(3-carboxy-3-methylbutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 139531872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).