2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid

C13H14O4S — CID 117120154

IUPAC2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
SMILESCc1cccc2c1C=C(CC(C)C(=O)O)S2(=O)=O
InChIInChI=1S/C13H14O4S/c1-8-4-3-5-12-11(8)7-10(18(12,16)17)6-9(2)13(14)15/h3-5,7,9H,6H2,1-2H3,(H,14,15)
InChIKeyPYQFBSMJLLBLFT-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.23
Rot. Bonds3

About 2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid

2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid (PubChem CID 117120154) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
PubChem CID117120154
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
SMILESCc1cccc2c1C=C(CC(C)C(=O)O)S2(=O)=O
InChIInChI=1S/C13H14O4S/c1-8-4-3-5-12-11(8)7-10(18(12,16)17)6-9(2)13(14)15/h3-5,7,9H,6H2,1-2H3,(H,14,15)
InChIKeyPYQFBSMJLLBLFT-UHFFFAOYSA-N
XLogP2.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine
CID 117120144
2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid
CID 115071920
N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)methanamine
CID 117184731
1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172694
N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117194328
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol
CID 117172645
3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117119514
3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120218
2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115072887
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
CID 117172637
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid (CID 117120154) is 2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid is Cc1cccc2c1C=C(CC(C)C(=O)O)S2(=O)=O.
What is the InChIKey of 2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is PYQFBSMJLLBLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-8-4-3-5-12-11(8)7-10(18(12,16)17)6-9(2)13(14)15/h3-5,7,9H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 117120154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).