2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid

C10H9BrO4S — CID 117200964

IUPAC2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid
SMILESO=C(O)CC1Cc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C10H9BrO4S/c11-7-1-2-9-6(3-7)4-8(5-10(12)13)16(9,14)15/h1-3,8H,4-5H2,(H,12,13)
InChIKeyNSAODKIHYJIDFH-UHFFFAOYSA-N
MW305.15 g/mol
LogP1.62
Rot. Bonds2

About 2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid

2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid (PubChem CID 117200964) has the molecular formula C10H9BrO4S and a molecular weight of 305.15 g/mol. Its IUPAC name is 2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid
PubChem CID117200964
Molecular FormulaC10H9BrO4S
Molecular Weight305.15 g/mol
Exact Mass303.94
IUPAC Name2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid
SMILESO=C(O)CC1Cc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C10H9BrO4S/c11-7-1-2-9-6(3-7)4-8(5-10(12)13)16(9,14)15/h1-3,8H,4-5H2,(H,12,13)
InChIKeyNSAODKIHYJIDFH-UHFFFAOYSA-N
XLogP1.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
CID 84646452
2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 57221280
3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646892
2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 117200941
(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 97296326
2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid
CID 79303036
2-[1-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]acetic acid
CID 65060255
3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid
CID 63627449
methyl 2-(6-bromo-1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 10401600
5-bromo-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 115047924
2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 66360555
5-bromo-2,3-dihydro-1H-indene-2-carboxamide
CID 77491392

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid?
The IUPAC name of 2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid (CID 117200964) is 2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid is O=C(O)CC1Cc2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid?
The InChIKey is NSAODKIHYJIDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4S/c11-7-1-2-9-6(3-7)4-8(5-10(12)13)16(9,14)15/h1-3,8H,4-5H2,(H,12,13).
What are the key properties of 2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid?
2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid has a molecular weight of 305.15 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid is sourced from PubChem (CID 117200964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).