(E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid

C29H26F2O8S2 — CID 170447719

About (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid

(E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid (PubChem CID 170447719) has the molecular formula C29H26F2O8S2 and a molecular weight of 604.65 g/mol. Its IUPAC name is (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid
• PubChem CID: 170447719
• Molecular Formula: C29H26F2O8S2
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.10
• IUPAC Name: (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid
• SMILES: COc1cc2sc(/C=C/CC(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(/C=C/CC(=O)O)cc2c1F
• InChI: InChI=1S/C29H26F2O8S2/c1-36-20-14-22-18(12-16(40-22)6-3-8-24(32)33)26(30)28(20)38-10-5-11-39-29-21(37-2)15-23-19(27(29)31)13-17(41-23)7-4-9-25(34)35/h3-4,6-7,12-15H,5,8-11H2,1-2H3,(H,32,33)(H,34,35)/b6-3+,7-4+
• InChIKey: ZHPITZJPNVDREX-XOKGJFMYSA-N
• XLogP: 7.24
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid?

The IUPAC name of (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid (CID 170447719) is (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid.

What is the SMILES notation for (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid?

The canonical SMILES for (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid is COc1cc2sc(/C=C/CC(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(/C=C/CC(=O)O)cc2c1F.

What is the InChIKey of (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid?

The InChIKey is ZHPITZJPNVDREX-XOKGJFMYSA-N. The full InChI is InChI=1S/C29H26F2O8S2/c1-36-20-14-22-18(12-16(40-22)6-3-8-24(32)33)26(30)28(20)38-10-5-11-39-29-21(37-2)15-23-19(27(29)31)13-17(41-23)7-4-9-25(34)35/h3-4,6-7,12-15H,5,8-11H2,1-2H3,(H,32,33)(H,34,35)/b6-3+,7-4+.

What are the key properties of (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid?

(E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid has a molecular weight of 604.65 g/mol, XLogP of 7.24, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid is sourced from PubChem (CID 170447719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).