3-chloro-1-benzothiophene-2-carbonyl azide

C9H4ClN3OS — CID 12937910

IUPAC3-chloro-1-benzothiophene-2-carbonyl azide
SMILES[N-]=[N+]=NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C9H4ClN3OS/c10-7-5-3-1-2-4-6(5)15-8(7)9(14)12-13-11/h1-4H
InChIKeyDQTDEYBPATXCCW-UHFFFAOYSA-N
MW237.67 g/mol
LogP4.01
Rot. Bonds1

About 3-chloro-1-benzothiophene-2-carbonyl azide

3-chloro-1-benzothiophene-2-carbonyl azide (PubChem CID 12937910) has the molecular formula C9H4ClN3OS and a molecular weight of 237.67 g/mol. Its IUPAC name is 3-chloro-1-benzothiophene-2-carbonyl azide.

Molecular Properties

Compound Name3-chloro-1-benzothiophene-2-carbonyl azide
PubChem CID12937910
Molecular FormulaC9H4ClN3OS
Molecular Weight237.67 g/mol
Exact Mass236.98
IUPAC Name3-chloro-1-benzothiophene-2-carbonyl azide
SMILES[N-]=[N+]=NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C9H4ClN3OS/c10-7-5-3-1-2-4-6(5)15-8(7)9(14)12-13-11/h1-4H
InChIKeyDQTDEYBPATXCCW-UHFFFAOYSA-N
XLogP4.01
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.67
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 3324264
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
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
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-benzothiophene-2-carbonyl azide?
The IUPAC name of 3-chloro-1-benzothiophene-2-carbonyl azide (CID 12937910) is 3-chloro-1-benzothiophene-2-carbonyl azide.
What is the SMILES notation for 3-chloro-1-benzothiophene-2-carbonyl azide?
The canonical SMILES for 3-chloro-1-benzothiophene-2-carbonyl azide is [N-]=[N+]=NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-1-benzothiophene-2-carbonyl azide?
The InChIKey is DQTDEYBPATXCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClN3OS/c10-7-5-3-1-2-4-6(5)15-8(7)9(14)12-13-11/h1-4H.
What are the key properties of 3-chloro-1-benzothiophene-2-carbonyl azide?
3-chloro-1-benzothiophene-2-carbonyl azide has a molecular weight of 237.67 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-benzothiophene-2-carbonyl azide is sourced from PubChem (CID 12937910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).