14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one

C13H11N3OS — CID 79294840

IUPAC14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
SMILESO=C1Nc2cccnc2N2CCc3sccc3C12
InChIInChI=1S/C13H11N3OS/c17-13-11-8-4-7-18-10(8)3-6-16(11)12-9(15-13)2-1-5-14-12/h1-2,4-5,7,11H,3,6H2,(H,15,17)
InChIKeyXFAAHRYWYUBXBY-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.20
Rot. Bonds

About 14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one

14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one (PubChem CID 79294840) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one.

Molecular Properties

Compound Name14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
PubChem CID79294840
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
SMILESO=C1Nc2cccnc2N2CCc3sccc3C12
InChIInChI=1S/C13H11N3OS/c17-13-11-8-4-7-18-10(8)3-6-16(11)12-9(15-13)2-1-5-14-12/h1-2,4-5,7,11H,3,6H2,(H,15,17)
InChIKeyXFAAHRYWYUBXBY-UHFFFAOYSA-N
XLogP2.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
The IUPAC name of 14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one (CID 79294840) is 14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one.
What is the SMILES notation for 14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
The canonical SMILES for 14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one is O=C1Nc2cccnc2N2CCc3sccc3C12.
What is the InChIKey of 14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
The InChIKey is XFAAHRYWYUBXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c17-13-11-8-4-7-18-10(8)3-6-16(11)12-9(15-13)2-1-5-14-12/h1-2,4-5,7,11H,3,6H2,(H,15,17).
What are the key properties of 14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one has a molecular weight of 257.32 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one is sourced from PubChem (CID 79294840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).