N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide

C9H11BrN4OS — CID 79996237

IUPACN-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCCN=[N+]=[N-])sc1Br
InChIInChI=1S/C9H11BrN4OS/c1-6-5-7(16-8(6)10)9(15)12-3-2-4-13-14-11/h5H,2-4H2,1H3,(H,12,15)
InChIKeyPVLRNPNFFFBOPE-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.25
Rot. Bonds5

About N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide

N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide (PubChem CID 79996237) has the molecular formula C9H11BrN4OS and a molecular weight of 303.19 g/mol. Its IUPAC name is N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide
PubChem CID79996237
Molecular FormulaC9H11BrN4OS
Molecular Weight303.19 g/mol
Exact Mass301.98
IUPAC NameN-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCCN=[N+]=[N-])sc1Br
InChIInChI=1S/C9H11BrN4OS/c1-6-5-7(16-8(6)10)9(15)12-3-2-4-13-14-11/h5H,2-4H2,1H3,(H,12,15)
InChIKeyPVLRNPNFFFBOPE-UHFFFAOYSA-N
XLogP3.25
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide (CID 79996237) is N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCCCN=[N+]=[N-])sc1Br.
What is the InChIKey of N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide?
The InChIKey is PVLRNPNFFFBOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4OS/c1-6-5-7(16-8(6)10)9(15)12-3-2-4-13-14-11/h5H,2-4H2,1H3,(H,12,15).
What are the key properties of N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide?
N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide has a molecular weight of 303.19 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-5-bromo-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79996237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).