4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C17H20O6S — CID 139531531

IUPAC4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CC(C)C(=O)O)cc2cc1OCCCO
InChIInChI=1S/C17H20O6S/c1-10(17(20)21)6-12(19)16-8-11-7-14(23-5-3-4-18)13(22-2)9-15(11)24-16/h7-10,18H,3-6H2,1-2H3,(H,20,21)
InChIKeyJBNGIGYBJYOIEI-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.96
Rot. Bonds9

About 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139531531) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID139531531
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Name4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CC(C)C(=O)O)cc2cc1OCCCO
InChIInChI=1S/C17H20O6S/c1-10(17(20)21)6-12(19)16-8-11-7-14(23-5-3-4-18)13(22-2)9-15(11)24-16/h7-10,18H,3-6H2,1-2H3,(H,20,21)
InChIKeyJBNGIGYBJYOIEI-UHFFFAOYSA-N
XLogP2.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531665
4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531667
(2S)-4-[6-(6-bromohexoxy)-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531487
(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531881
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532216
(2S)-4-[5-[3-[2-[(3S)-3-carboxybutanoyl]-5-methoxythieno[3,2-b]pyridin-6-yl]oxypropoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532033
trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
CID 139531663
methyl (2S)-4-[6-hydroxy-5-[3-[[6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139546990
(2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158974699
4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 174228653
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139531531) is 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)CC(C)C(=O)O)cc2cc1OCCCO.
What is the InChIKey of 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is JBNGIGYBJYOIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6S/c1-10(17(20)21)6-12(19)16-8-11-7-14(23-5-3-4-18)13(22-2)9-15(11)24-16/h7-10,18H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 352.41 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139531531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).