N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide

C13H15N7O3S — CID 129275061

IUPACN-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
SMILESC=CCON1C(=O)N2CC1c1scnc1C2C(=O)NCCN=[N+]=[N-]
InChIInChI=1S/C13H15N7O3S/c1-2-5-23-20-8-6-19(13(20)22)10(9-11(8)24-7-16-9)12(21)15-3-4-17-18-14/h2,7-8,10H,1,3-6H2,(H,15,21)
InChIKeyRHJHWOALPHVOBA-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.52
Rot. Bonds7

About N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide

N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide (PubChem CID 129275061) has the molecular formula C13H15N7O3S and a molecular weight of 349.38 g/mol. Its IUPAC name is N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide.

Molecular Properties

Compound NameN-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
PubChem CID129275061
Molecular FormulaC13H15N7O3S
Molecular Weight349.38 g/mol
Exact Mass349.10
IUPAC NameN-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
SMILESC=CCON1C(=O)N2CC1c1scnc1C2C(=O)NCCN=[N+]=[N-]
InChIInChI=1S/C13H15N7O3S/c1-2-5-23-20-8-6-19(13(20)22)10(9-11(8)24-7-16-9)12(21)15-3-4-17-18-14/h2,7-8,10H,1,3-6H2,(H,15,21)
InChIKeyRHJHWOALPHVOBA-UHFFFAOYSA-N
XLogP1.52
TPSA123.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
The IUPAC name of N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide (CID 129275061) is N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide.
What is the SMILES notation for N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
The canonical SMILES for N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide is C=CCON1C(=O)N2CC1c1scnc1C2C(=O)NCCN=[N+]=[N-].
What is the InChIKey of N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
The InChIKey is RHJHWOALPHVOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O3S/c1-2-5-23-20-8-6-19(13(20)22)10(9-11(8)24-7-16-9)12(21)15-3-4-17-18-14/h2,7-8,10H,1,3-6H2,(H,15,21).
What are the key properties of N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide is sourced from PubChem (CID 129275061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).