4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid

C15H18O5S — CID 146812970

IUPAC4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid
SMILESCOc1cc2cc(C(O)CC(C)C(=O)O)sc2cc1OC
InChIInChI=1S/C15H18O5S/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8,10,16H,4H2,1-3H3,(H,17,18)
InChIKeySANCHYUYNQFGII-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.06
Rot. Bonds6

About 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid (PubChem CID 146812970) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid
PubChem CID146812970
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid
SMILESCOc1cc2cc(C(O)CC(C)C(=O)O)sc2cc1OC
InChIInChI=1S/C15H18O5S/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8,10,16H,4H2,1-3H3,(H,17,18)
InChIKeySANCHYUYNQFGII-UHFFFAOYSA-N
XLogP3.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate
CID 164708076
(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
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
(5,6-dimethoxy-1-benzothiophen-2-yl) hydrogen carbonate
CID 69363349
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
(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-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
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-[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
(2S)-4-[6-(6-bromohexoxy)-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531487
(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
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
CID 159895863

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid?
The IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid (CID 146812970) is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid.
What is the SMILES notation for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid?
The canonical SMILES for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid is COc1cc2cc(C(O)CC(C)C(=O)O)sc2cc1OC.
What is the InChIKey of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid?
The InChIKey is SANCHYUYNQFGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8,10,16H,4H2,1-3H3,(H,17,18).
What are the key properties of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid?
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid has a molecular weight of 310.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid is sourced from PubChem (CID 146812970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).