5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one

C13H13N3O2S — CID 814983

IUPAC5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one
SMILESCC1(C)Cc2nc3sc4[nH]c(=O)[nH]c4c3cc2CO1
InChIInChI=1S/C13H13N3O2S/c1-13(2)4-8-6(5-18-13)3-7-9-11(16-12(17)15-9)19-10(7)14-8/h3H,4-5H2,1-2H3,(H2,15,16,17)
InChIKeyBSFRHSJANKWQTC-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.32
Rot. Bonds

About 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one

5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one (PubChem CID 814983) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one.

Molecular Properties

Compound Name5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one
PubChem CID814983
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one
SMILESCC1(C)Cc2nc3sc4[nH]c(=O)[nH]c4c3cc2CO1
InChIInChI=1S/C13H13N3O2S/c1-13(2)4-8-6(5-18-13)3-7-9-11(16-12(17)15-9)19-10(7)14-8/h3H,4-5H2,1-2H3,(H2,15,16,17)
InChIKeyBSFRHSJANKWQTC-UHFFFAOYSA-N
XLogP2.32
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one?
The IUPAC name of 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one (CID 814983) is 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one.
What is the SMILES notation for 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one?
The canonical SMILES for 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one is CC1(C)Cc2nc3sc4[nH]c(=O)[nH]c4c3cc2CO1.
What is the InChIKey of 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one?
The InChIKey is BSFRHSJANKWQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-13(2)4-8-6(5-18-13)3-7-9-11(16-12(17)15-9)19-10(7)14-8/h3H,4-5H2,1-2H3,(H2,15,16,17).
What are the key properties of 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one?
5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one has a molecular weight of 275.33 g/mol, XLogP of 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-oxa-16-thia-2,12,14-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8,11(15)-tetraen-13-one is sourced from PubChem (CID 814983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).