4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C28H30N2O10S — CID 171422944

About 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 171422944) has the molecular formula C28H30N2O10S and a molecular weight of 586.62 g/mol. Its IUPAC name is 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• PubChem CID: 171422944
• Molecular Formula: C28H30N2O10S
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.16
• IUPAC Name: 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCCOc1cc2c(nc1OC)CN(C(=O)CCC(=O)O)C2
• InChI: InChI=1S/C28H30N2O10S/c1-37-20-13-23-16(12-24(41-23)19(31)4-6-26(33)34)10-21(20)39-8-3-9-40-22-11-17-14-30(25(32)5-7-27(35)36)15-18(17)29-28(22)38-2/h10-13H,3-9,14-15H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: JSFKRNJQSFWXKP-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 161.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	3.92
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 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 171422944) is 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCCOc1cc2c(nc1OC)CN(C(=O)CCC(=O)O)C2.

What is the InChIKey of 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The InChIKey is JSFKRNJQSFWXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O10S/c1-37-20-13-23-16(12-24(41-23)19(31)4-6-26(33)34)10-21(20)39-8-3-9-40-22-11-17-14-30(25(32)5-7-27(35)36)15-18(17)29-28(22)38-2/h10-13H,3-9,14-15H2,1-2H3,(H,33,34)(H,35,36).

What are the key properties of 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 586.62 g/mol, XLogP of 3.92, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 171422944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).