methyl 3-azido-4-methylthiophene-2-carboxylate

C7H7N3O2S — CID 150825910

IUPACmethyl 3-azido-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1N=[N+]=[N-]
InChIInChI=1S/C7H7N3O2S/c1-4-3-13-6(7(11)12-2)5(4)9-10-8/h3H,1-2H3
InChIKeyKKXIFGBDKNDRNN-UHFFFAOYSA-N
MW197.22 g/mol
LogP2.78
Rot. Bonds2

About methyl 3-azido-4-methylthiophene-2-carboxylate

methyl 3-azido-4-methylthiophene-2-carboxylate (PubChem CID 150825910) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is methyl 3-azido-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-azido-4-methylthiophene-2-carboxylate
PubChem CID150825910
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Namemethyl 3-azido-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1N=[N+]=[N-]
InChIInChI=1S/C7H7N3O2S/c1-4-3-13-6(7(11)12-2)5(4)9-10-8/h3H,1-2H3
InChIKeyKKXIFGBDKNDRNN-UHFFFAOYSA-N
XLogP2.78
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 52.78
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 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate
CID 2808337
methyl 4-azido-3,5-dibromobenzoate
CID 15005123
methyl 4-methyl-3-(4-methylphenyl)thiophene-2-carboxylate
CID 103172898
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
methyl 3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylthiophene-2-carboxylate
CID 104983078
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
methyl 3-(carbamoylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 140994408
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate
CID 107577355
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742
methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
CID 107514017
methyl 3-[(4-hydroxyphenyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748160

Frequently Asked Questions

What is the IUPAC name of methyl 3-azido-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-azido-4-methylthiophene-2-carboxylate (CID 150825910) is methyl 3-azido-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-azido-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-azido-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1N=[N+]=[N-].
What is the InChIKey of methyl 3-azido-4-methylthiophene-2-carboxylate?
The InChIKey is KKXIFGBDKNDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c1-4-3-13-6(7(11)12-2)5(4)9-10-8/h3H,1-2H3.
What are the key properties of methyl 3-azido-4-methylthiophene-2-carboxylate?
methyl 3-azido-4-methylthiophene-2-carboxylate has a molecular weight of 197.22 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 150825910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).