1-azido-5-methyl-3-thiophen-2-ylisoquinoline

C14H10N4S — CID 90681581

IUPAC1-azido-5-methyl-3-thiophen-2-ylisoquinoline
SMILESCc1cccc2c(N=[N+]=[N-])nc(-c3cccs3)cc12
InChIInChI=1S/C14H10N4S/c1-9-4-2-5-10-11(9)8-12(13-6-3-7-19-13)16-14(10)17-18-15/h2-8H,1H3
InChIKeyLIELTELQIMQLFL-UHFFFAOYSA-N
MW266.33 g/mol
LogP5.21
Rot. Bonds2

About 1-azido-5-methyl-3-thiophen-2-ylisoquinoline

1-azido-5-methyl-3-thiophen-2-ylisoquinoline (PubChem CID 90681581) has the molecular formula C14H10N4S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1-azido-5-methyl-3-thiophen-2-ylisoquinoline.

Molecular Properties

Compound Name1-azido-5-methyl-3-thiophen-2-ylisoquinoline
PubChem CID90681581
Molecular FormulaC14H10N4S
Molecular Weight266.33 g/mol
Exact Mass266.06
IUPAC Name1-azido-5-methyl-3-thiophen-2-ylisoquinoline
SMILESCc1cccc2c(N=[N+]=[N-])nc(-c3cccs3)cc12
InChIInChI=1S/C14H10N4S/c1-9-4-2-5-10-11(9)8-12(13-6-3-7-19-13)16-14(10)17-18-15/h2-8H,1H3
InChIKeyLIELTELQIMQLFL-UHFFFAOYSA-N
XLogP5.21
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.33
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 1-azido-5-methyl-3-thiophen-2-ylisoquinoline?
The IUPAC name of 1-azido-5-methyl-3-thiophen-2-ylisoquinoline (CID 90681581) is 1-azido-5-methyl-3-thiophen-2-ylisoquinoline.
What is the SMILES notation for 1-azido-5-methyl-3-thiophen-2-ylisoquinoline?
The canonical SMILES for 1-azido-5-methyl-3-thiophen-2-ylisoquinoline is Cc1cccc2c(N=[N+]=[N-])nc(-c3cccs3)cc12.
What is the InChIKey of 1-azido-5-methyl-3-thiophen-2-ylisoquinoline?
The InChIKey is LIELTELQIMQLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4S/c1-9-4-2-5-10-11(9)8-12(13-6-3-7-19-13)16-14(10)17-18-15/h2-8H,1H3.
What are the key properties of 1-azido-5-methyl-3-thiophen-2-ylisoquinoline?
1-azido-5-methyl-3-thiophen-2-ylisoquinoline has a molecular weight of 266.33 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-5-methyl-3-thiophen-2-ylisoquinoline is sourced from PubChem (CID 90681581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).