2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid

C13H14O4S — CID 117121304

IUPAC2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
SMILESCc1ccc2c(c1)C=C(C(C)(C)C(=O)O)S2(=O)=O
InChIInChI=1S/C13H14O4S/c1-8-4-5-10-9(6-8)7-11(18(10,16)17)13(2,3)12(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyPZFBLODYDRGATK-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.23
Rot. Bonds2

About 2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid

2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid (PubChem CID 117121304) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
PubChem CID117121304
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
SMILESCc1ccc2c(c1)C=C(C(C)(C)C(=O)O)S2(=O)=O
InChIInChI=1S/C13H14O4S/c1-8-4-5-10-9(6-8)7-11(18(10,16)17)13(2,3)12(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyPZFBLODYDRGATK-UHFFFAOYSA-N
XLogP2.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117197066
1-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117121293
2-(2-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 62394143
2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid
CID 117204622
2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117122495
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
2-amino-2-(2,4-dimethylphenyl)propanoic acid;hydrochloride
CID 82128471
2-[4-(2-methoxy-5-methylphenyl)phenyl]-2-methylpropanoic acid
CID 82039191
(2R)-2-hydroxy-2-(4-methylphenyl)propanoic acid
CID 21123439
2-methyl-2-(6-methyl-1H-benzimidazol-2-yl)propanoic acid
CID 83857711
2-methyl-2-(5-methyl-3H-inden-1-yl)propanoic acid
CID 105469815

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid (CID 117121304) is 2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid is Cc1ccc2c(c1)C=C(C(C)(C)C(=O)O)S2(=O)=O.
What is the InChIKey of 2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is PZFBLODYDRGATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-8-4-5-10-9(6-8)7-11(18(10,16)17)13(2,3)12(14)15/h4-7H,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 117121304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).