2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid

C23H30O7S — CID 146226165

IUPAC2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid
SMILESCCCC(C(=O)OCC(C)(C)C)C(C(=O)O)C(=O)c1cc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C23H30O7S/c1-7-8-14(22(27)30-12-23(2,3)4)19(21(25)26)20(24)18-10-13-9-15(28-5)16(29-6)11-17(13)31-18/h9-11,14,19H,7-8,12H2,1-6H3,(H,25,26)
InChIKeyBRRLCUOJWMYCKP-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.81
Rot. Bonds10

About 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid

2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid (PubChem CID 146226165) has the molecular formula C23H30O7S and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid.

Molecular Properties

Compound Name2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid
PubChem CID146226165
Molecular FormulaC23H30O7S
Molecular Weight450.55 g/mol
Exact Mass450.17
IUPAC Name2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid
SMILESCCCC(C(=O)OCC(C)(C)C)C(C(=O)O)C(=O)c1cc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C23H30O7S/c1-7-8-14(22(27)30-12-23(2,3)4)19(21(25)26)20(24)18-10-13-9-15(28-5)16(29-6)11-17(13)31-18/h9-11,14,19H,7-8,12H2,1-6H3,(H,25,26)
InChIKeyBRRLCUOJWMYCKP-UHFFFAOYSA-N
XLogP4.81
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
CID 134392012
bis(2,2-dimethylpropyl) 2,3-dipropylbutanedioate
CID 141062839
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
CID 134391878
4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate
CID 157414505
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331
methyl (2S)-4-[5-(1-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 175077126
dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate
CID 159030644
2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid
CID 147393696
(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
methyl 5-hydroxy-6-methoxy-1-benzothiophene-2-carboxylate
CID 131431329

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid?
The IUPAC name of 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid (CID 146226165) is 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid.
What is the SMILES notation for 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid?
The canonical SMILES for 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid is CCCC(C(=O)OCC(C)(C)C)C(C(=O)O)C(=O)c1cc2cc(OC)c(OC)cc2s1.
What is the InChIKey of 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid?
The InChIKey is BRRLCUOJWMYCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O7S/c1-7-8-14(22(27)30-12-23(2,3)4)19(21(25)26)20(24)18-10-13-9-15(28-5)16(29-6)11-17(13)31-18/h9-11,14,19H,7-8,12H2,1-6H3,(H,25,26).
What are the key properties of 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid?
2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid has a molecular weight of 450.55 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid is sourced from PubChem (CID 146226165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).