methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate

C16H16N2O4S — CID 10065343

IUPACmethyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate
SMILESCOC(=O)C1CCS/C=C2\c3ccccc3C(=O)N2CC(=O)N1
InChIInChI=1S/C16H16N2O4S/c1-22-16(21)12-6-7-23-9-13-10-4-2-3-5-11(10)15(20)18(13)8-14(19)17-12/h2-5,9,12H,6-8H2,1H3,(H,17,19)/b13-9+
InChIKeyLNWNDEUWODWRAC-UKTHLTGXSA-N
MW332.38 g/mol
LogP1.24
Rot. Bonds1

About methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate

methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate (PubChem CID 10065343) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate
PubChem CID10065343
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate
SMILESCOC(=O)C1CCS/C=C2\c3ccccc3C(=O)N2CC(=O)N1
InChIInChI=1S/C16H16N2O4S/c1-22-16(21)12-6-7-23-9-13-10-4-2-3-5-11(10)15(20)18(13)8-14(19)17-12/h2-5,9,12H,6-8H2,1H3,(H,17,19)/b13-9+
InChIKeyLNWNDEUWODWRAC-UKTHLTGXSA-N
XLogP1.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate?
The IUPAC name of methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate (CID 10065343) is methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate.
What is the SMILES notation for methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate?
The canonical SMILES for methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate is COC(=O)C1CCS/C=C2\c3ccccc3C(=O)N2CC(=O)N1.
What is the InChIKey of methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate?
The InChIKey is LNWNDEUWODWRAC-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-22-16(21)12-6-7-23-9-13-10-4-2-3-5-11(10)15(20)18(13)8-14(19)17-12/h2-5,9,12H,6-8H2,1H3,(H,17,19)/b13-9+.
What are the key properties of methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate?
methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate is sourced from PubChem (CID 10065343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).