3-diazonio-1-benzothiophene-2-carboxylate

C9H4N2O2S — CID 14322274

IUPAC3-diazonio-1-benzothiophene-2-carboxylate
SMILESN#[N+]c1c(C(=O)[O-])sc2ccccc12
InChIInChI=1S/C9H4N2O2S/c10-11-7-5-3-1-2-4-6(5)14-8(7)9(12)13/h1-4H
InChIKeyBSCSVNNBKQSWCW-UHFFFAOYSA-N
MW204.21 g/mol
LogP1.75
Rot. Bonds1

About 3-diazonio-1-benzothiophene-2-carboxylate

3-diazonio-1-benzothiophene-2-carboxylate (PubChem CID 14322274) has the molecular formula C9H4N2O2S and a molecular weight of 204.21 g/mol. Its IUPAC name is 3-diazonio-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name3-diazonio-1-benzothiophene-2-carboxylate
PubChem CID14322274
Molecular FormulaC9H4N2O2S
Molecular Weight204.21 g/mol
Exact Mass204.00
IUPAC Name3-diazonio-1-benzothiophene-2-carboxylate
SMILESN#[N+]c1c(C(=O)[O-])sc2ccccc12
InChIInChI=1S/C9H4N2O2S/c10-11-7-5-3-1-2-4-6(5)14-8(7)9(12)13/h1-4H
InChIKeyBSCSVNNBKQSWCW-UHFFFAOYSA-N
XLogP1.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

[amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate
CID 110190479
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
1-(3-amino-1-benzothiophen-2-yl)ethanone
CID 3434239
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol
CID 159910826
sodium 2-carboxy-1-benzothiophene-3-sulfonate
CID 23714405
3-(sulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63590827
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
3-formyl-1-benzothiophene-2-carboxylic acid
CID 119088454
(Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid
CID 12606488
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874

Frequently Asked Questions

What is the IUPAC name of 3-diazonio-1-benzothiophene-2-carboxylate?
The IUPAC name of 3-diazonio-1-benzothiophene-2-carboxylate (CID 14322274) is 3-diazonio-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 3-diazonio-1-benzothiophene-2-carboxylate?
The canonical SMILES for 3-diazonio-1-benzothiophene-2-carboxylate is N#[N+]c1c(C(=O)[O-])sc2ccccc12.
What is the InChIKey of 3-diazonio-1-benzothiophene-2-carboxylate?
The InChIKey is BSCSVNNBKQSWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O2S/c10-11-7-5-3-1-2-4-6(5)14-8(7)9(12)13/h1-4H.
What are the key properties of 3-diazonio-1-benzothiophene-2-carboxylate?
3-diazonio-1-benzothiophene-2-carboxylate has a molecular weight of 204.21 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazonio-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 14322274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).