2,5-dichloro-1-benzothiophene-7-carboxylic acid

C9H4Cl2O2S — CID 131029438

IUPAC2,5-dichloro-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2cc(Cl)sc12
InChIInChI=1S/C9H4Cl2O2S/c10-5-1-4-2-7(11)14-8(4)6(3-5)9(12)13/h1-3H,(H,12,13)
InChIKeyMAIFERJGZLUYRT-UHFFFAOYSA-N
MW247.10 g/mol
LogP3.91
Rot. Bonds1

About 2,5-dichloro-1-benzothiophene-7-carboxylic acid

2,5-dichloro-1-benzothiophene-7-carboxylic acid (PubChem CID 131029438) has the molecular formula C9H4Cl2O2S and a molecular weight of 247.10 g/mol. Its IUPAC name is 2,5-dichloro-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name2,5-dichloro-1-benzothiophene-7-carboxylic acid
PubChem CID131029438
Molecular FormulaC9H4Cl2O2S
Molecular Weight247.10 g/mol
Exact Mass245.93
IUPAC Name2,5-dichloro-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2cc(Cl)sc12
InChIInChI=1S/C9H4Cl2O2S/c10-5-1-4-2-7(11)14-8(4)6(3-5)9(12)13/h1-3H,(H,12,13)
InChIKeyMAIFERJGZLUYRT-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid
CID 130969858
5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid
CID 84692997
2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130970849
tetrakis(3,5-dichloro-2-hydroxybenzoic acid);titanium
CID 170560520
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
5-chloro-1H-thieno[3,2-c]pyrazole-3-carboxylic acid
CID 84671102
2-amino-5-chloro-3-iodobenzoic acid
CID 53441656
5-chloro-3-fluoro-2-iodobenzoic acid
CID 171001878
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
5-chloro-3-iodo-2-methylbenzoic acid
CID 82883475
2-chlorothieno[3,2-c]pyridine-6-carboxylic acid
CID 84679920
2,6-dichloro-1H-benzimidazole-4-carboxylic acid
CID 130870211

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 2,5-dichloro-1-benzothiophene-7-carboxylic acid (CID 131029438) is 2,5-dichloro-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 2,5-dichloro-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 2,5-dichloro-1-benzothiophene-7-carboxylic acid is O=C(O)c1cc(Cl)cc2cc(Cl)sc12.
What is the InChIKey of 2,5-dichloro-1-benzothiophene-7-carboxylic acid?
The InChIKey is MAIFERJGZLUYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O2S/c10-5-1-4-2-7(11)14-8(4)6(3-5)9(12)13/h1-3H,(H,12,13).
What are the key properties of 2,5-dichloro-1-benzothiophene-7-carboxylic acid?
2,5-dichloro-1-benzothiophene-7-carboxylic acid has a molecular weight of 247.10 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 131029438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).