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

C31H35NO9S — CID 174229172

IUPAC4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CC(C)C(=O)O)cc2cc1OCCCOc1cc2c(cc1C)CN(C(=O)CC(C)C(=O)O)C2
InChIInChI=1S/C31H35NO9S/c1-17-8-21-15-32(29(34)10-19(3)31(37)38)16-22(21)12-24(17)40-6-5-7-41-26-11-20-13-28(23(33)9-18(2)30(35)36)42-27(20)14-25(26)39-4/h8,11-14,18-19H,5-7,9-10,15-16H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyQAGOHWNWVRGCKO-UHFFFAOYSA-N
MW597.69 g/mol
LogP5.31
Rot. Bonds14

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

4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 174229172) has the molecular formula C31H35NO9S and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID174229172
Molecular FormulaC31H35NO9S
Molecular Weight597.69 g/mol
Exact Mass597.20
IUPAC Name4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CC(C)C(=O)O)cc2cc1OCCCOc1cc2c(cc1C)CN(C(=O)CC(C)C(=O)O)C2
InChIInChI=1S/C31H35NO9S/c1-17-8-21-15-32(29(34)10-19(3)31(37)38)16-22(21)12-24(17)40-6-5-7-41-26-11-20-13-28(23(33)9-18(2)30(35)36)42-27(20)14-25(26)39-4/h8,11-14,18-19H,5-7,9-10,15-16H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyQAGOHWNWVRGCKO-UHFFFAOYSA-N
XLogP5.31
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-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)-6-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 174229172) is 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-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)-6-methyl-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)-6-methyl-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)cc2cc1OCCCOc1cc2c(cc1C)CN(C(=O)CC(C)C(=O)O)C2.
What is the InChIKey of 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is QAGOHWNWVRGCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO9S/c1-17-8-21-15-32(29(34)10-19(3)31(37)38)16-22(21)12-24(17)40-6-5-7-41-26-11-20-13-28(23(33)9-18(2)30(35)36)42-27(20)14-25(26)39-4/h8,11-14,18-19H,5-7,9-10,15-16H2,1-4H3,(H,35,36)(H,37,38).
What are the key properties of 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 597.69 g/mol, XLogP of 5.31, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-(3-carboxybutanoyl)-6-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174229172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).