4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one

C16H8N2OS2 — CID 10804749

IUPAC4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one
SMILESO=c1[nH]c2c(ccc3cccnc32)c2c1sc1ccsc12
InChIInChI=1S/C16H8N2OS2/c19-16-15-11(14-10(21-15)5-7-20-14)9-4-3-8-2-1-6-17-12(8)13(9)18-16/h1-7H,(H,18,19)
InChIKeyCWGIQDJLZXJJKX-UHFFFAOYSA-N
MW308.39 g/mol
LogP4.51
Rot. Bonds

About 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one

4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one (PubChem CID 10804749) has the molecular formula C16H8N2OS2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one.

Molecular Properties

Compound Name4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one
PubChem CID10804749
Molecular FormulaC16H8N2OS2
Molecular Weight308.39 g/mol
Exact Mass308.01
IUPAC Name4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one
SMILESO=c1[nH]c2c(ccc3cccnc32)c2c1sc1ccsc12
InChIInChI=1S/C16H8N2OS2/c19-16-15-11(14-10(21-15)5-7-20-14)9-4-3-8-2-1-6-17-12(8)13(9)18-16/h1-7H,(H,18,19)
InChIKeyCWGIQDJLZXJJKX-UHFFFAOYSA-N
XLogP4.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one?
The IUPAC name of 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one (CID 10804749) is 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one.
What is the SMILES notation for 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one?
The canonical SMILES for 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one is O=c1[nH]c2c(ccc3cccnc32)c2c1sc1ccsc12.
What is the InChIKey of 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one?
The InChIKey is CWGIQDJLZXJJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2OS2/c19-16-15-11(14-10(21-15)5-7-20-14)9-4-3-8-2-1-6-17-12(8)13(9)18-16/h1-7H,(H,18,19).
What are the key properties of 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one?
4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one has a molecular weight of 308.39 g/mol, XLogP of 4.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dithia-11,14-diazapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13(18),14,16,19-octaen-10-one is sourced from PubChem (CID 10804749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).