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

C30H29FO10S2 — CID 139531786

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

(2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139531786) has the molecular formula C30H29FO10S2 and a molecular weight of 632.68 g/mol. Its IUPAC name is (2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 139531786
• Molecular Formula: C30H29FO10S2
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.12
• IUPAC Name: (2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OCCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F
• InChI: InChI=1S/C30H29FO10S2/c1-15(30(36)37)9-19(33)25-11-16-10-20(38-2)21(13-23(16)42-25)40-7-4-8-41-29-22(39-3)14-24-17(28(29)31)12-26(43-24)18(32)5-6-27(34)35/h10-15H,4-9H2,1-3H3,(H,34,35)(H,36,37)/t15-/m0/s1
• InChIKey: OKDPBPSGBWFQIB-HNNXBMFYSA-N
• XLogP: 6.46
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	6.46
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-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139531786) is (2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

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

The canonical SMILES for (2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OCCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F.

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

The InChIKey is OKDPBPSGBWFQIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C30H29FO10S2/c1-15(30(36)37)9-19(33)25-11-16-10-20(38-2)21(13-23(16)42-25)40-7-4-8-41-29-22(39-3)14-24-17(28(29)31)12-26(43-24)18(32)5-6-27(34)35/h10-15H,4-9H2,1-3H3,(H,34,35)(H,36,37)/t15-/m0/s1.

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

(2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 632.68 g/mol, XLogP of 6.46, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139531786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).