3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one

C14H10N2OS — CID 70064784

IUPAC3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one
SMILESO=C1C=C2c3ccccc3NC2c2sccc2N1
InChIInChI=1S/C14H10N2OS/c17-12-7-9-8-3-1-2-4-10(8)16-13(9)14-11(15-12)5-6-18-14/h1-7,13,16H,(H,15,17)
InChIKeyVXYGWJPKHWQMDO-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.25
Rot. Bonds

About 3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one

3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one (PubChem CID 70064784) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one.

Molecular Properties

Compound Name3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one
PubChem CID70064784
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one
SMILESO=C1C=C2c3ccccc3NC2c2sccc2N1
InChIInChI=1S/C14H10N2OS/c17-12-7-9-8-3-1-2-4-10(8)16-13(9)14-11(15-12)5-6-18-14/h1-7,13,16H,(H,15,17)
InChIKeyVXYGWJPKHWQMDO-UHFFFAOYSA-N
XLogP3.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one?
The IUPAC name of 3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one (CID 70064784) is 3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one.
What is the SMILES notation for 3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one?
The canonical SMILES for 3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one is O=C1C=C2c3ccccc3NC2c2sccc2N1.
What is the InChIKey of 3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one?
The InChIKey is VXYGWJPKHWQMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS/c17-12-7-9-8-3-1-2-4-10(8)16-13(9)14-11(15-12)5-6-18-14/h1-7,13,16H,(H,15,17).
What are the key properties of 3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one?
3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one has a molecular weight of 254.31 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-2(6),4,9,11,13,15-hexaen-8-one is sourced from PubChem (CID 70064784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).