7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one

C18H9N3OS — CID 72715068

IUPAC7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one
SMILESO=C1c2ccsc2-c2nc(-c3cccnc3)cc3ccnc1c23
InChIInChI=1S/C18H9N3OS/c22-17-12-4-7-23-18(12)16-14-10(3-6-20-15(14)17)8-13(21-16)11-2-1-5-19-9-11/h1-9H
InChIKeyOEMXFFIBMWXXEW-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.96
Rot. Bonds1

About 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one

7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one (PubChem CID 72715068) has the molecular formula C18H9N3OS and a molecular weight of 315.36 g/mol. Its IUPAC name is 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one.

Molecular Properties

Compound Name7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one
PubChem CID72715068
Molecular FormulaC18H9N3OS
Molecular Weight315.36 g/mol
Exact Mass315.05
IUPAC Name7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one
SMILESO=C1c2ccsc2-c2nc(-c3cccnc3)cc3ccnc1c23
InChIInChI=1S/C18H9N3OS/c22-17-12-4-7-23-18(12)16-14-10(3-6-20-15(14)17)8-13(21-16)11-2-1-5-19-9-11/h1-9H
InChIKeyOEMXFFIBMWXXEW-UHFFFAOYSA-N
XLogP3.96
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
The IUPAC name of 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one (CID 72715068) is 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one.
What is the SMILES notation for 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
The canonical SMILES for 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one is O=C1c2ccsc2-c2nc(-c3cccnc3)cc3ccnc1c23.
What is the InChIKey of 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
The InChIKey is OEMXFFIBMWXXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3OS/c22-17-12-4-7-23-18(12)16-14-10(3-6-20-15(14)17)8-13(21-16)11-2-1-5-19-9-11/h1-9H.
What are the key properties of 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one has a molecular weight of 315.36 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-3-yl-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one is sourced from PubChem (CID 72715068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).