4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate

C21H18N4O3S — CID 53296647

IUPAC4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
SMILESNc1c(C(=O)c2c([O-])on[n+]2-c2ccccc2)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C21H18N4O3S/c22-16-14-11-12-7-3-1-6-10-15(12)23-20(14)29-19(16)18(26)17-21(27)28-24-25(17)13-8-4-2-5-9-13/h2,4-5,8-9,11H,1,3,6-7,10H2,(H2-,22,24,26,27)
InChIKeyYTIRJPULXKHDMX-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.72
Rot. Bonds3

About 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate

4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53296647) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53296647
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
SMILESNc1c(C(=O)c2c([O-])on[n+]2-c2ccccc2)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C21H18N4O3S/c22-16-14-11-12-7-3-1-6-10-15(12)23-20(14)29-19(16)18(26)17-21(27)28-24-25(17)13-8-4-2-5-9-13/h2,4-5,8-9,11H,1,3,6-7,10H2,(H2-,22,24,26,27)
InChIKeyYTIRJPULXKHDMX-UHFFFAOYSA-N
XLogP2.72
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate (CID 53296647) is 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate is Nc1c(C(=O)c2c([O-])on[n+]2-c2ccccc2)sc2nc3c(cc12)CCCCC3.
What is the InChIKey of 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is YTIRJPULXKHDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c22-16-14-11-12-7-3-1-6-10-15(12)23-20(14)29-19(16)18(26)17-21(27)28-24-25(17)13-8-4-2-5-9-13/h2,4-5,8-9,11H,1,3,6-7,10H2,(H2-,22,24,26,27).
What are the key properties of 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate?
4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 406.47 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).