5,6-dichloro-1-benzothiophene-7-carboxylic acid

C9H4Cl2O2S — CID 130926256

IUPAC5,6-dichloro-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1c(Cl)c(Cl)cc2ccsc12
InChIInChI=1S/C9H4Cl2O2S/c10-5-3-4-1-2-14-8(4)6(7(5)11)9(12)13/h1-3H,(H,12,13)
InChIKeySGTYDLLJBHNLQY-UHFFFAOYSA-N
MW247.10 g/mol
LogP3.91
Rot. Bonds1

About 5,6-dichloro-1-benzothiophene-7-carboxylic acid

5,6-dichloro-1-benzothiophene-7-carboxylic acid (PubChem CID 130926256) has the molecular formula C9H4Cl2O2S and a molecular weight of 247.10 g/mol. Its IUPAC name is 5,6-dichloro-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloro-1-benzothiophene-7-carboxylic acid
PubChem CID130926256
Molecular FormulaC9H4Cl2O2S
Molecular Weight247.10 g/mol
Exact Mass245.93
IUPAC Name5,6-dichloro-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1c(Cl)c(Cl)cc2ccsc12
InChIInChI=1S/C9H4Cl2O2S/c10-5-3-4-1-2-14-8(4)6(7(5)11)9(12)13/h1-3H,(H,12,13)
InChIKeySGTYDLLJBHNLQY-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

5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid
CID 130788899
5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 131122815
7-amino-6-chloro-1-benzothiophene-4-carboxylic acid
CID 130865309
1-benzothiophen-7-yl-(2,6-dichlorophenyl)methanone
CID 115791052
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386
5,7-dichloro-6-ethyl-1-benzothiophene
CID 130969196
6-chloro-2-fluoro-1-benzothiophene-7-carboxylic acid
CID 130898358
5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130956878
6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130855169
5-chloro-7-methyl-1-benzothiophen-6-amine
CID 130969770
7-chloro-5-methyl-1-benzothiophene
CID 66806727
7-chloro-1-benzothiophen-5-amine
CID 68726057

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 5,6-dichloro-1-benzothiophene-7-carboxylic acid (CID 130926256) is 5,6-dichloro-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 5,6-dichloro-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 5,6-dichloro-1-benzothiophene-7-carboxylic acid is O=C(O)c1c(Cl)c(Cl)cc2ccsc12.
What is the InChIKey of 5,6-dichloro-1-benzothiophene-7-carboxylic acid?
The InChIKey is SGTYDLLJBHNLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O2S/c10-5-3-4-1-2-14-8(4)6(7(5)11)9(12)13/h1-3H,(H,12,13).
What are the key properties of 5,6-dichloro-1-benzothiophene-7-carboxylic acid?
5,6-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 5,6-dichloro-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 130926256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).