6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one

C13H8N4O2S — CID 135797555

IUPAC6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one
SMILESCOc1ccc2nc3sc4c(=O)[nH]nnc4c3cc2c1
InChIInChI=1S/C13H8N4O2S/c1-19-7-2-3-9-6(4-7)5-8-10-11(20-13(8)14-9)12(18)16-17-15-10/h2-5H,1H3,(H,15,16,18)
InChIKeyNVRXITZUNAGXEA-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.09
Rot. Bonds1

About 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one

6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one (PubChem CID 135797555) has the molecular formula C13H8N4O2S and a molecular weight of 284.30 g/mol. Its IUPAC name is 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one.

Molecular Properties

Compound Name6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one
PubChem CID135797555
Molecular FormulaC13H8N4O2S
Molecular Weight284.30 g/mol
Exact Mass284.04
IUPAC Name6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one
SMILESCOc1ccc2nc3sc4c(=O)[nH]nnc4c3cc2c1
InChIInChI=1S/C13H8N4O2S/c1-19-7-2-3-9-6(4-7)5-8-10-11(20-13(8)14-9)12(18)16-17-15-10/h2-5H,1H3,(H,15,16,18)
InChIKeyNVRXITZUNAGXEA-UHFFFAOYSA-N
XLogP2.09
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one?
The IUPAC name of 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one (CID 135797555) is 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one.
What is the SMILES notation for 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one?
The canonical SMILES for 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one is COc1ccc2nc3sc4c(=O)[nH]nnc4c3cc2c1.
What is the InChIKey of 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one?
The InChIKey is NVRXITZUNAGXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S/c1-19-7-2-3-9-6(4-7)5-8-10-11(20-13(8)14-9)12(18)16-17-15-10/h2-5H,1H3,(H,15,16,18).
What are the key properties of 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one?
6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one has a molecular weight of 284.30 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12-heptaen-15-one is sourced from PubChem (CID 135797555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).