11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one

C13H7N3OS — CID 2754459

IUPAC11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one
SMILESO=c1nc2sc3ccccc3n2c2ncccc12
InChIInChI=1S/C13H7N3OS/c17-12-8-4-3-7-14-11(8)16-9-5-1-2-6-10(9)18-13(16)15-12/h1-7H
InChIKeyMXESMWXWOKCZLG-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.46
Rot. Bonds

About 11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one

11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one (PubChem CID 2754459) has the molecular formula C13H7N3OS and a molecular weight of 253.29 g/mol. Its IUPAC name is 11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one
PubChem CID2754459
Molecular FormulaC13H7N3OS
Molecular Weight253.29 g/mol
Exact Mass253.03
IUPAC Name11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one
SMILESO=c1nc2sc3ccccc3n2c2ncccc12
InChIInChI=1S/C13H7N3OS/c17-12-8-4-3-7-14-11(8)16-9-5-1-2-6-10(9)18-13(16)15-12/h1-7H
InChIKeyMXESMWXWOKCZLG-UHFFFAOYSA-N
XLogP2.46
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one?
The IUPAC name of 11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one (CID 2754459) is 11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one.
What is the SMILES notation for 11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one?
The canonical SMILES for 11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one is O=c1nc2sc3ccccc3n2c2ncccc12.
What is the InChIKey of 11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one?
The InChIKey is MXESMWXWOKCZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3OS/c17-12-8-4-3-7-14-11(8)16-9-5-1-2-6-10(9)18-13(16)15-12/h1-7H.
What are the key properties of 11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one?
11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one has a molecular weight of 253.29 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-thia-1,3,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12,14,16-heptaen-8-one is sourced from PubChem (CID 2754459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).