5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one

C13H8N2OS — CID 19589402

IUPAC5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one
SMILESO=c1nc2n(c3ccsc13)Cc1ccccc1-2
InChIInChI=1S/C13H8N2OS/c16-13-11-10(5-6-17-11)15-7-8-3-1-2-4-9(8)12(15)14-13/h1-6H,7H2
InChIKeyKCZISIDEXVCMPZ-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.49
Rot. Bonds

About 5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one

5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one (PubChem CID 19589402) has the molecular formula C13H8N2OS and a molecular weight of 240.29 g/mol. Its IUPAC name is 5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one.

Molecular Properties

Compound Name5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one
PubChem CID19589402
Molecular FormulaC13H8N2OS
Molecular Weight240.29 g/mol
Exact Mass240.04
IUPAC Name5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one
SMILESO=c1nc2n(c3ccsc13)Cc1ccccc1-2
InChIInChI=1S/C13H8N2OS/c16-13-11-10(5-6-17-11)15-7-8-3-1-2-4-9(8)12(15)14-13/h1-6H,7H2
InChIKeyKCZISIDEXVCMPZ-UHFFFAOYSA-N
XLogP2.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one?
The IUPAC name of 5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one (CID 19589402) is 5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one.
What is the SMILES notation for 5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one?
The canonical SMILES for 5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one is O=c1nc2n(c3ccsc13)Cc1ccccc1-2.
What is the InChIKey of 5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one?
The InChIKey is KCZISIDEXVCMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2OS/c16-13-11-10(5-6-17-11)15-7-8-3-1-2-4-9(8)12(15)14-13/h1-6H,7H2.
What are the key properties of 5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one?
5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one has a molecular weight of 240.29 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one is sourced from PubChem (CID 19589402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).