8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one

C12H11N3OS — CID 12724351

IUPAC8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one
SMILESO=C1CN2C=c3c4c(sc3=NC2=N1)CCCC4
InChIInChI=1S/C12H11N3OS/c16-10-6-15-5-8-7-3-1-2-4-9(7)17-11(8)14-12(15)13-10/h5H,1-4,6H2
InChIKeyLWAWEMFABJNIJI-UHFFFAOYSA-N
MW245.31 g/mol
LogP0.20
Rot. Bonds

About 8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one

8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one (PubChem CID 12724351) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one.

Molecular Properties

Compound Name8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one
PubChem CID12724351
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one
SMILESO=C1CN2C=c3c4c(sc3=NC2=N1)CCCC4
InChIInChI=1S/C12H11N3OS/c16-10-6-15-5-8-7-3-1-2-4-9(7)17-11(8)14-12(15)13-10/h5H,1-4,6H2
InChIKeyLWAWEMFABJNIJI-UHFFFAOYSA-N
XLogP0.20
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one?
The IUPAC name of 8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one (CID 12724351) is 8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one.
What is the SMILES notation for 8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one?
The canonical SMILES for 8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one is O=C1CN2C=c3c4c(sc3=NC2=N1)CCCC4.
What is the InChIKey of 8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one?
The InChIKey is LWAWEMFABJNIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c16-10-6-15-5-8-7-3-1-2-4-9(7)17-11(8)14-12(15)13-10/h5H,1-4,6H2.
What are the key properties of 8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one?
8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one has a molecular weight of 245.31 g/mol, XLogP of 0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11-tetraen-13-one is sourced from PubChem (CID 12724351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).