3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride

C9H6Cl2O2S — CID 69253598

IUPAC3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1sc2ccccc2c1Cl
InChIInChI=1S/C9H5ClO2S.ClH/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;/h1-4H,(H,11,12);1H
InChIKeyDURSAZCASFNTPW-UHFFFAOYSA-N
MW249.12 g/mol
LogP3.67
Rot. Bonds1

About 3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride

3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride (PubChem CID 69253598) has the molecular formula C9H6Cl2O2S and a molecular weight of 249.12 g/mol. Its IUPAC name is 3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
PubChem CID69253598
Molecular FormulaC9H6Cl2O2S
Molecular Weight249.12 g/mol
Exact Mass247.95
IUPAC Name3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1sc2ccccc2c1Cl
InChIInChI=1S/C9H5ClO2S.ClH/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;/h1-4H,(H,11,12);1H
InChIKeyDURSAZCASFNTPW-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
3-chloro-1-benzothiophene-2-carbonyl azide
CID 12937910
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride (CID 69253598) is 3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride is Cl.O=C(O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride?
The InChIKey is DURSAZCASFNTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2S.ClH/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;/h1-4H,(H,11,12);1H.
What are the key properties of 3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride?
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride has a molecular weight of 249.12 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 69253598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).