ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate

C16H13N5O2S — CID 102504725

IUPACethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate
SMILESCCOC(=O)CSc1ncnc2c1[nH]c1nc3ccccc3nc12
InChIInChI=1S/C16H13N5O2S/c1-2-23-11(22)7-24-16-14-12(17-8-18-16)13-15(21-14)20-10-6-4-3-5-9(10)19-13/h3-6,8H,2,7H2,1H3,(H,20,21)
InChIKeyDYUGSMNMRAIACM-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.71
Rot. Bonds4

About ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate

ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate (PubChem CID 102504725) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate
PubChem CID102504725
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Nameethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate
SMILESCCOC(=O)CSc1ncnc2c1[nH]c1nc3ccccc3nc12
InChIInChI=1S/C16H13N5O2S/c1-2-23-11(22)7-24-16-14-12(17-8-18-16)13-15(21-14)20-10-6-4-3-5-9(10)19-13/h3-6,8H,2,7H2,1H3,(H,20,21)
InChIKeyDYUGSMNMRAIACM-UHFFFAOYSA-N
XLogP2.71
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate?
The IUPAC name of ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate (CID 102504725) is ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate is CCOC(=O)CSc1ncnc2c1[nH]c1nc3ccccc3nc12.
What is the InChIKey of ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate?
The InChIKey is DYUGSMNMRAIACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-2-23-11(22)7-24-16-14-12(17-8-18-16)13-15(21-14)20-10-6-4-3-5-9(10)19-13/h3-6,8H,2,7H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate?
ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate has a molecular weight of 339.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,9,12,14,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)acetate is sourced from PubChem (CID 102504725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).