4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C31H34ClNO10S — CID 174229043

About 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 174229043) has the molecular formula C31H34ClNO10S and a molecular weight of 648.13 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 174229043
• Molecular Formula: C31H34ClNO10S
• Molecular Weight: 648.13 g/mol
• Exact Mass: 647.16
• IUPAC Name: 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CC(C)C(=O)O)cc2cc1OCCCOc1c(OC)cc2c(c1Cl)CN(C(=O)CC(C)C(=O)O)C2
• InChI: InChI=1S/C31H34ClNO10S/c1-16(30(36)37)8-21(34)26-12-18-10-23(22(40-3)13-25(18)44-26)42-6-5-7-43-29-24(41-4)11-19-14-33(15-20(19)28(29)32)27(35)9-17(2)31(38)39/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,36,37)(H,38,39)
• InChIKey: IHRHQDHILBCTTB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.13
LogP ≤ 5	5.67
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 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 174229043) is 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)CC(C)C(=O)O)cc2cc1OCCCOc1c(OC)cc2c(c1Cl)CN(C(=O)CC(C)C(=O)O)C2.

What is the InChIKey of 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is IHRHQDHILBCTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClNO10S/c1-16(30(36)37)8-21(34)26-12-18-10-23(22(40-3)13-25(18)44-26)42-6-5-7-43-29-24(41-4)11-19-14-33(15-20(19)28(29)32)27(35)9-17(2)31(38)39/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,36,37)(H,38,39).

What are the key properties of 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 648.13 g/mol, XLogP of 5.67, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174229043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).