sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate

C31H33FNNaO10S — CID 170562242

About sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate

sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate (PubChem CID 170562242) has the molecular formula C31H33FNNaO10S and a molecular weight of 653.66 g/mol. Its IUPAC name is sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate
• PubChem CID: 170562242
• Molecular Formula: C31H33FNNaO10S
• Molecular Weight: 653.66 g/mol
• Exact Mass: 653.17
• IUPAC Name: sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate
• SMILES: COc1cc2c(cc1OCCCOc1c(OC)cc3sc(C(=O)C[C@H](C)C(=O)O)cc3c1F)CN(C(=O)C[C@H](C)C(=O)[O-])C2.[Na+]
• InChI: InChI=1S/C31H34FNO10S.Na/c1-16(30(36)37)8-21(34)26-12-20-25(44-26)13-24(41-4)29(28(20)32)43-7-5-6-42-23-11-19-15-33(14-18(19)10-22(23)40-3)27(35)9-17(2)31(38)39;/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,36,37)(H,38,39);/q;+1/p-1/t16-,17-;/m0./s1
• InChIKey: AFPQATRNQZBBJO-QJHJCNPRSA-M
• XLogP: 0.82
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.66
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
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 sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate?

The IUPAC name of sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate (CID 170562242) is sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate?

The canonical SMILES for sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate is COc1cc2c(cc1OCCCOc1c(OC)cc3sc(C(=O)C[C@H](C)C(=O)O)cc3c1F)CN(C(=O)C[C@H](C)C(=O)[O-])C2.[Na+].

What is the InChIKey of sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate?

The InChIKey is AFPQATRNQZBBJO-QJHJCNPRSA-M. The full InChI is InChI=1S/C31H34FNO10S.Na/c1-16(30(36)37)8-21(34)26-12-20-25(44-26)13-24(41-4)29(28(20)32)43-7-5-6-42-23-11-19-15-33(14-18(19)10-22(23)40-3)27(35)9-17(2)31(38)39;/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,36,37)(H,38,39);/q;+1/p-1/t16-,17-;/m0./s1.

What are the key properties of sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate?

sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate has a molecular weight of 653.66 g/mol, XLogP of 0.82, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 170562242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).