methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate

C9H9N3O2S — CID 169461595

IUPACmethyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C=CCN=[N+]=[N-])cs1
InChIInChI=1S/C9H9N3O2S/c1-14-9(13)8-5-7(6-15-8)3-2-4-11-12-10/h2-3,5-6H,4H2,1H3
InChIKeyPBSGUAWVJQIALF-UHFFFAOYSA-N
MW223.26 g/mol
LogP2.86
Rot. Bonds4

About methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate

methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate (PubChem CID 169461595) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate
PubChem CID169461595
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Namemethyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C=CCN=[N+]=[N-])cs1
InChIInChI=1S/C9H9N3O2S/c1-14-9(13)8-5-7(6-15-8)3-2-4-11-12-10/h2-3,5-6H,4H2,1H3
InChIKeyPBSGUAWVJQIALF-UHFFFAOYSA-N
XLogP2.86
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate
CID 170488502
methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate
CID 169462355
methyl 4-(3-azidoprop-1-enyl)-3-hydroxybenzoate
CID 169462797
[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate
CID 169462842
methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate
CID 169461710
2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169462549
methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
CID 169462624
5-(3-azidoprop-1-enyl)thiophene-3-carboxylic acid
CID 169461355
methyl 4-(5-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 22305443
4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid
CID 170495337
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
5-(3-azidoprop-1-enyl)pyridin-3-ol
CID 169461299

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate (CID 169461595) is methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate is COC(=O)c1cc(C=CCN=[N+]=[N-])cs1.
What is the InChIKey of methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate?
The InChIKey is PBSGUAWVJQIALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-14-9(13)8-5-7(6-15-8)3-2-4-11-12-10/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate?
methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate has a molecular weight of 223.26 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate is sourced from PubChem (CID 169461595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).