2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione

C13H15NO2S — CID 24977543

IUPAC2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione
SMILESO=C1CCCCCNC(=O)c2ccccc2S1
InChIInChI=1S/C13H15NO2S/c15-12-8-2-1-5-9-14-13(16)10-6-3-4-7-11(10)17-12/h3-4,6-7H,1-2,5,8-9H2,(H,14,16)
InChIKeyWZGKLASMWOLLEI-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.61
Rot. Bonds

About 2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione

2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione (PubChem CID 24977543) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione.

Molecular Properties

Compound Name2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione
PubChem CID24977543
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione
SMILESO=C1CCCCCNC(=O)c2ccccc2S1
InChIInChI=1S/C13H15NO2S/c15-12-8-2-1-5-9-14-13(16)10-6-3-4-7-11(10)17-12/h3-4,6-7H,1-2,5,8-9H2,(H,14,16)
InChIKeyWZGKLASMWOLLEI-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione
CID 66557023
1,2,3,4-tetrahydroanthracene-9,10-dione
CID 174898123
10-oxa-3-azabicyclo[20.4.0]hexacosa-1(26),22,24-trien-20-yne-2,9-dione
CID 71764386
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CID 177446883
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
2-cyclohexylidene-1,3-benzodithiole
CID 10243140
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
3-methylideneazocan-2-one
CID 53387964
11H-benzo[c][1,5]benzothiazocine-6,12-dione
CID 134879076
1,2,4,5,6,7-hexahydro-4-benzazecine-3,8-dione
CID 154328420

Frequently Asked Questions

What is the IUPAC name of 2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione?
The IUPAC name of 2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione (CID 24977543) is 2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione.
What is the SMILES notation for 2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione?
The canonical SMILES for 2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione is O=C1CCCCCNC(=O)c2ccccc2S1.
What is the InChIKey of 2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione?
The InChIKey is WZGKLASMWOLLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-12-8-2-1-5-9-14-13(16)10-6-3-4-7-11(10)17-12/h3-4,6-7H,1-2,5,8-9H2,(H,14,16).
What are the key properties of 2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione?
2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione has a molecular weight of 249.33 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-9-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-3,10-dione is sourced from PubChem (CID 24977543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).