[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C10H11N3O6S2 — CID 69345943

IUPAC[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCNC(=O)C1c2sccc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H11N3O6S2/c1-11-9(14)7-8-5(2-3-20-8)6-4-12(7)10(15)13(6)19-21(16,17)18/h2-3,6-7H,4H2,1H3,(H,11,14)(H,16,17,18)/t6-,7?/m1/s1
InChIKeyOAKKWKLUCVATCM-ULUSZKPHSA-N
MW333.35 g/mol
LogP0.06
Rot. Bonds3

About [(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 69345943) has the molecular formula C10H11N3O6S2 and a molecular weight of 333.35 g/mol. Its IUPAC name is [(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID69345943
Molecular FormulaC10H11N3O6S2
Molecular Weight333.35 g/mol
Exact Mass333.01
IUPAC Name[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCNC(=O)C1c2sccc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H11N3O6S2/c1-11-9(14)7-8-5(2-3-20-8)6-4-12(7)10(15)13(6)19-21(16,17)18/h2-3,6-7H,4H2,1H3,(H,11,14)(H,16,17,18)/t6-,7?/m1/s1
InChIKeyOAKKWKLUCVATCM-ULUSZKPHSA-N
XLogP0.06
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 69345943) is [(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CNC(=O)C1c2sccc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is OAKKWKLUCVATCM-ULUSZKPHSA-N. The full InChI is InChI=1S/C10H11N3O6S2/c1-11-9(14)7-8-5(2-3-20-8)6-4-12(7)10(15)13(6)19-21(16,17)18/h2-3,6-7H,4H2,1H3,(H,11,14)(H,16,17,18)/t6-,7?/m1/s1.
What are the key properties of [(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 333.35 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 69345943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).