2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran

C13H10ClN3OS — CID 86599109

IUPAC2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran
SMILES[N-]=[N+]=NCC1Cc2cc(Cl)cc(-c3ccsc3)c2O1
InChIInChI=1S/C13H10ClN3OS/c14-10-3-9-4-11(6-16-17-15)18-13(9)12(5-10)8-1-2-19-7-8/h1-3,5,7,11H,4,6H2
InChIKeyIYNPDDDDTRQWNZ-UHFFFAOYSA-N
MW291.76 g/mol
LogP4.68
Rot. Bonds3

About 2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran

2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran (PubChem CID 86599109) has the molecular formula C13H10ClN3OS and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran
PubChem CID86599109
Molecular FormulaC13H10ClN3OS
Molecular Weight291.76 g/mol
Exact Mass291.02
IUPAC Name2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran
SMILES[N-]=[N+]=NCC1Cc2cc(Cl)cc(-c3ccsc3)c2O1
InChIInChI=1S/C13H10ClN3OS/c14-10-3-9-4-11(6-16-17-15)18-13(9)12(5-10)8-1-2-19-7-8/h1-3,5,7,11H,4,6H2
InChIKeyIYNPDDDDTRQWNZ-UHFFFAOYSA-N
XLogP4.68
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran
CID 86604656
2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 66362547
2-(azidomethyl)-5-ethyl-7-phenyl-2,3-dihydro-1-benzofuran
CID 86599266
2-(azidomethyl)-7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599214
2-(azidomethyl)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
2-(azidomethyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 86599211
N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 25465217
[(2R)-5-chloro-7-phenyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129383335
[(2R)-5-chloro-2-methyl-7-thiophen-3-yl-3H-1-benzofuran-2-yl]methanamine
CID 129364417
(5-chloro-2-methyl-7-thiophen-3-yl-3H-1-benzofuran-2-yl)methanamine
CID 15942449
2-(azidomethyl)-7-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran
CID 86599209
[(2R)-5-chloro-7-(3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129383339

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran (CID 86599109) is 2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran is [N-]=[N+]=NCC1Cc2cc(Cl)cc(-c3ccsc3)c2O1.
What is the InChIKey of 2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran?
The InChIKey is IYNPDDDDTRQWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS/c14-10-3-9-4-11(6-16-17-15)18-13(9)12(5-10)8-1-2-19-7-8/h1-3,5,7,11H,4,6H2.
What are the key properties of 2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran?
2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran has a molecular weight of 291.76 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 86599109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).