methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate

C14H8N4O4S — CID 23852161

IUPACmethyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate
SMILESCOC(=O)c1cc(=O)n2c(=O)n3c(nc2n1)sc1ccccc13
InChIInChI=1S/C14H8N4O4S/c1-22-11(20)7-6-10(19)18-12(15-7)16-13-17(14(18)21)8-4-2-3-5-9(8)23-13/h2-6H,1H3
InChIKeyGDCXFDNLFNGELN-UHFFFAOYSA-N
MW328.31 g/mol
LogP0.70
Rot. Bonds1

About methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate

methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate (PubChem CID 23852161) has the molecular formula C14H8N4O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate
PubChem CID23852161
Molecular FormulaC14H8N4O4S
Molecular Weight328.31 g/mol
Exact Mass328.03
IUPAC Namemethyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate
SMILESCOC(=O)c1cc(=O)n2c(=O)n3c(nc2n1)sc1ccccc13
InChIInChI=1S/C14H8N4O4S/c1-22-11(20)7-6-10(19)18-12(15-7)16-13-17(14(18)21)8-4-2-3-5-9(8)23-13/h2-6H,1H3
InChIKeyGDCXFDNLFNGELN-UHFFFAOYSA-N
XLogP0.70
TPSA95.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate?
The IUPAC name of methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate (CID 23852161) is methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate.
What is the SMILES notation for methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate?
The canonical SMILES for methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate is COC(=O)c1cc(=O)n2c(=O)n3c(nc2n1)sc1ccccc13.
What is the InChIKey of methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate?
The InChIKey is GDCXFDNLFNGELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O4S/c1-22-11(20)7-6-10(19)18-12(15-7)16-13-17(14(18)21)8-4-2-3-5-9(8)23-13/h2-6H,1H3.
What are the key properties of methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate?
methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate has a molecular weight of 328.31 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,9-dioxo-17-thia-2,4,8,10-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11,13,15-hexaene-5-carboxylate is sourced from PubChem (CID 23852161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).