ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate

C14H11N3O3S — CID 54340047

IUPACethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)N=[N+]=[N-])s2)cc1
InChIInChI=1S/C14H11N3O3S/c1-2-20-14(19)10-5-3-9(4-6-10)11-7-8-12(21-11)13(18)16-17-15/h3-8H,2H2,1H3
InChIKeyTYGSYPFEKLCWIX-UHFFFAOYSA-N
MW301.33 g/mol
LogP4.04
Rot. Bonds4

About ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate

ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate (PubChem CID 54340047) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate
PubChem CID54340047
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Nameethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)N=[N+]=[N-])s2)cc1
InChIInChI=1S/C14H11N3O3S/c1-2-20-14(19)10-5-3-9(4-6-10)11-7-8-12(21-11)13(18)16-17-15/h3-8H,2H2,1H3
InChIKeyTYGSYPFEKLCWIX-UHFFFAOYSA-N
XLogP4.04
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 54.04
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

ethyl 4-(5-bromothiophen-2-yl)benzoate
CID 11630973
ethyl 4-(5-aminothiophen-2-yl)benzoate
CID 19014273
5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl azide
CID 54562446
5-pyridin-4-ylthiophene-2-carbonyl azide
CID 89407572
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 6-(azidomethyl)pyridine-3-carboxylate
CID 118667100
ethyl 2-(2-carbonazidoylphenyl)benzoate
CID 24938767
4-(4-carbonazidoylphenyl)benzoyl azide
CID 101036064
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
4-ethylbenzoyl azide
CID 43307154

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate?
The IUPAC name of ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate (CID 54340047) is ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate?
The canonical SMILES for ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate is CCOC(=O)c1ccc(-c2ccc(C(=O)N=[N+]=[N-])s2)cc1.
What is the InChIKey of ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate?
The InChIKey is TYGSYPFEKLCWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-2-20-14(19)10-5-3-9(4-6-10)11-7-8-12(21-11)13(18)16-17-15/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate?
ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate has a molecular weight of 301.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate is sourced from PubChem (CID 54340047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).