3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide

C11H6ClN3OS — CID 90813934

IUPAC3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide
SMILES[N-]=[N+]=NC(=O)C=Cc1cc2cc(Cl)ccc2s1
InChIInChI=1S/C11H6ClN3OS/c12-8-1-3-10-7(5-8)6-9(17-10)2-4-11(16)14-15-13/h1-6H
InChIKeyVMNKSUCJGRVDOC-UHFFFAOYSA-N
MW263.71 g/mol
LogP4.40
Rot. Bonds2

About 3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide

3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide (PubChem CID 90813934) has the molecular formula C11H6ClN3OS and a molecular weight of 263.71 g/mol. Its IUPAC name is 3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide.

Molecular Properties

Compound Name3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide
PubChem CID90813934
Molecular FormulaC11H6ClN3OS
Molecular Weight263.71 g/mol
Exact Mass262.99
IUPAC Name3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide
SMILES[N-]=[N+]=NC(=O)C=Cc1cc2cc(Cl)ccc2s1
InChIInChI=1S/C11H6ClN3OS/c12-8-1-3-10-7(5-8)6-9(17-10)2-4-11(16)14-15-13/h1-6H
InChIKeyVMNKSUCJGRVDOC-UHFFFAOYSA-N
XLogP4.40
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 54.40
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoyl azide
CID 59198449
(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide
CID 86635646
3-(4-bromothiophen-2-yl)prop-2-enoyl azide
CID 76581155
6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one
CID 67008259
3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 68717158
3-(1-benzothiophen-2-yl)prop-2-enamide
CID 169481889
(E)-3-(2-iodophenyl)prop-2-enoyl azide
CID 10542133
2-(5-chloro-1-benzothiophen-2-yl)propan-2-ol
CID 117121243
2-(5-chloro-1-benzothiophen-2-yl)acetyl chloride
CID 119092270
(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide
CID 156700196
5-chloro-2-methyl-1-benzothiophene
CID 2747689
(5-chloro-1-benzothiophen-2-yl)methanol
CID 23340421

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide?
The IUPAC name of 3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide (CID 90813934) is 3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide.
What is the SMILES notation for 3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide?
The canonical SMILES for 3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide is [N-]=[N+]=NC(=O)C=Cc1cc2cc(Cl)ccc2s1.
What is the InChIKey of 3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide?
The InChIKey is VMNKSUCJGRVDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3OS/c12-8-1-3-10-7(5-8)6-9(17-10)2-4-11(16)14-15-13/h1-6H.
What are the key properties of 3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide?
3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide has a molecular weight of 263.71 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide is sourced from PubChem (CID 90813934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).