6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one

C15H15N3O2S — CID 54682898

IUPAC6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one
SMILESCCN1CCc2nc3sc4c(O)cc(=O)[nH]c4c3cc2C1
InChIInChI=1S/C15H15N3O2S/c1-2-18-4-3-10-8(7-18)5-9-13-14(21-15(9)16-10)11(19)6-12(20)17-13/h5-6H,2-4,7H2,1H3,(H2,17,19,20)
InChIKeySXUJXZRKXFFKLZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.22
Rot. Bonds1

About 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one

6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one (PubChem CID 54682898) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one.

Molecular Properties

Compound Name6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one
PubChem CID54682898
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one
SMILESCCN1CCc2nc3sc4c(O)cc(=O)[nH]c4c3cc2C1
InChIInChI=1S/C15H15N3O2S/c1-2-18-4-3-10-8(7-18)5-9-13-14(21-15(9)16-10)11(19)6-12(20)17-13/h5-6H,2-4,7H2,1H3,(H2,17,19,20)
InChIKeySXUJXZRKXFFKLZ-UHFFFAOYSA-N
XLogP2.22
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one?
The IUPAC name of 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one (CID 54682898) is 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one.
What is the SMILES notation for 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one?
The canonical SMILES for 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one is CCN1CCc2nc3sc4c(O)cc(=O)[nH]c4c3cc2C1.
What is the InChIKey of 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one?
The InChIKey is SXUJXZRKXFFKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-18-4-3-10-8(7-18)5-9-13-14(21-15(9)16-10)11(19)6-12(20)17-13/h5-6H,2-4,7H2,1H3,(H2,17,19,20).
What are the key properties of 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one?
6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one has a molecular weight of 301.37 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-15-hydroxy-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),14-pentaen-13-one is sourced from PubChem (CID 54682898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).