2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid

C12H13ClO4S — CID 117200963

IUPAC2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1Cc2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C12H13ClO4S/c1-12(2,11(14)15)10-6-7-5-8(13)3-4-9(7)18(10,16)17/h3-5,10H,6H2,1-2H3,(H,14,15)
InChIKeyPWUSFFXVTZCMKS-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.15
Rot. Bonds2

About 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid

2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid (PubChem CID 117200963) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
PubChem CID117200963
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1Cc2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C12H13ClO4S/c1-12(2,11(14)15)10-6-7-5-8(13)3-4-9(7)18(10,16)17/h3-5,10H,6H2,1-2H3,(H,14,15)
InChIKeyPWUSFFXVTZCMKS-UHFFFAOYSA-N
XLogP2.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 117200931
2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 117200901
2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 117200941
4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid
CID 122127276
2-(7-chloro-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid
CID 54184602
6-chloro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carboxylic acid
CID 84642204
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597
5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 117202009
(2R)-6-chloro-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
CID 6925766
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
CID 43618999
2-(5-chloro-1-propan-2-yl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117202294
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 66361404

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid (CID 117200963) is 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)C1Cc2cc(Cl)ccc2S1(=O)=O.
What is the InChIKey of 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The InChIKey is PWUSFFXVTZCMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-12(2,11(14)15)10-6-7-5-8(13)3-4-9(7)18(10,16)17/h3-5,10H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid has a molecular weight of 288.75 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117200963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).