3-azido-5-methylthiophene-2-carbaldehyde

C6H5N3OS — CID 11643988

IUPAC3-azido-5-methylthiophene-2-carbaldehyde
SMILESCc1cc(N=[N+]=[N-])c(C=O)s1
InChIInChI=1S/C6H5N3OS/c1-4-2-5(8-9-7)6(3-10)11-4/h2-3H,1H3
InChIKeyABCMHCCGKZAYIR-UHFFFAOYSA-N
MW167.19 g/mol
LogP2.81
Rot. Bonds2

About 3-azido-5-methylthiophene-2-carbaldehyde

3-azido-5-methylthiophene-2-carbaldehyde (PubChem CID 11643988) has the molecular formula C6H5N3OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 3-azido-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-azido-5-methylthiophene-2-carbaldehyde
PubChem CID11643988
Molecular FormulaC6H5N3OS
Molecular Weight167.19 g/mol
Exact Mass167.02
IUPAC Name3-azido-5-methylthiophene-2-carbaldehyde
SMILESCc1cc(N=[N+]=[N-])c(C=O)s1
InChIInChI=1S/C6H5N3OS/c1-4-2-5(8-9-7)6(3-10)11-4/h2-3H,1H3
InChIKeyABCMHCCGKZAYIR-UHFFFAOYSA-N
XLogP2.81
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 3-azido-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 3-azido-5-methylthiophene-2-carbaldehyde (CID 11643988) is 3-azido-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 3-azido-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 3-azido-5-methylthiophene-2-carbaldehyde is Cc1cc(N=[N+]=[N-])c(C=O)s1.
What is the InChIKey of 3-azido-5-methylthiophene-2-carbaldehyde?
The InChIKey is ABCMHCCGKZAYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c1-4-2-5(8-9-7)6(3-10)11-4/h2-3H,1H3.
What are the key properties of 3-azido-5-methylthiophene-2-carbaldehyde?
3-azido-5-methylthiophene-2-carbaldehyde has a molecular weight of 167.19 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 11643988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).