9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione

C18H12N2O2S — CID 10829510

IUPAC9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione
SMILESO=C1c2sccc2CN2C(=O)c3ccccc3C2n2cccc21
InChIInChI=1S/C18H12N2O2S/c21-15-14-6-3-8-19(14)17-12-4-1-2-5-13(12)18(22)20(17)10-11-7-9-23-16(11)15/h1-9,17H,10H2
InChIKeyLPMHPVBLYPSALA-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.30
Rot. Bonds

About 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione

9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione (PubChem CID 10829510) has the molecular formula C18H12N2O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione.

Molecular Properties

Compound Name9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione
PubChem CID10829510
Molecular FormulaC18H12N2O2S
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Name9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione
SMILESO=C1c2sccc2CN2C(=O)c3ccccc3C2n2cccc21
InChIInChI=1S/C18H12N2O2S/c21-15-14-6-3-8-19(14)17-12-4-1-2-5-13(12)18(22)20(17)10-11-7-9-23-16(11)15/h1-9,17H,10H2
InChIKeyLPMHPVBLYPSALA-UHFFFAOYSA-N
XLogP3.30
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione?
The IUPAC name of 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione (CID 10829510) is 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione.
What is the SMILES notation for 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione?
The canonical SMILES for 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione is O=C1c2sccc2CN2C(=O)c3ccccc3C2n2cccc21.
What is the InChIKey of 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione?
The InChIKey is LPMHPVBLYPSALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S/c21-15-14-6-3-8-19(14)17-12-4-1-2-5-13(12)18(22)20(17)10-11-7-9-23-16(11)15/h1-9,17H,10H2.
What are the key properties of 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione?
9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione has a molecular weight of 320.37 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-2,14-diazapentacyclo[12.7.0.02,6.08,12.016,21]henicosa-3,5,8(12),10,16,18,20-heptaene-7,15-dione is sourced from PubChem (CID 10829510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).