5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione

C16H8N2O2S2 — CID 133064581

IUPAC5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
SMILESO=c1[nH]c2ccsc2c2cc3c(=O)[nH]c4ccsc4c3cc12
InChIInChI=1S/C16H8N2O2S2/c19-15-9-6-8-10(16(20)18-12-2-4-22-14(8)12)5-7(9)13-11(17-15)1-3-21-13/h1-6H,(H,17,19)(H,18,20)
InChIKeyYAOMHPHFHSIVQC-UHFFFAOYSA-N
MW324.39 g/mol
LogP3.80
Rot. Bonds

About 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione

5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione (PubChem CID 133064581) has the molecular formula C16H8N2O2S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione.

Molecular Properties

Compound Name5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
PubChem CID133064581
Molecular FormulaC16H8N2O2S2
Molecular Weight324.39 g/mol
Exact Mass324.00
IUPAC Name5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
SMILESO=c1[nH]c2ccsc2c2cc3c(=O)[nH]c4ccsc4c3cc12
InChIInChI=1S/C16H8N2O2S2/c19-15-9-6-8-10(16(20)18-12-2-4-22-14(8)12)5-7(9)13-11(17-15)1-3-21-13/h1-6H,(H,17,19)(H,18,20)
InChIKeyYAOMHPHFHSIVQC-UHFFFAOYSA-N
XLogP3.80
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
The IUPAC name of 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione (CID 133064581) is 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione.
What is the SMILES notation for 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
The canonical SMILES for 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione is O=c1[nH]c2ccsc2c2cc3c(=O)[nH]c4ccsc4c3cc12.
What is the InChIKey of 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
The InChIKey is YAOMHPHFHSIVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O2S2/c19-15-9-6-8-10(16(20)18-12-2-4-22-14(8)12)5-7(9)13-11(17-15)1-3-21-13/h1-6H,(H,17,19)(H,18,20).
What are the key properties of 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione has a molecular weight of 324.39 g/mol, XLogP of 3.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione is sourced from PubChem (CID 133064581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).