dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate

C21H21NO4S — CID 10045503

IUPACdimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate
SMILESCOC(=O)/C1=N/c2ccccc2-c2ccccc2SC(C)(C)C1C(=O)OC
InChIInChI=1S/C21H21NO4S/c1-21(2)17(19(23)25-3)18(20(24)26-4)22-15-11-7-5-9-13(15)14-10-6-8-12-16(14)27-21/h5-12,17H,1-4H3/b22-18+
InChIKeyYUZDHIDEHMKNIF-RELWKKBWSA-N
MW383.47 g/mol
LogP4.27
Rot. Bonds2

About dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate

dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate (PubChem CID 10045503) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate
PubChem CID10045503
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Namedimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate
SMILESCOC(=O)/C1=N/c2ccccc2-c2ccccc2SC(C)(C)C1C(=O)OC
InChIInChI=1S/C21H21NO4S/c1-21(2)17(19(23)25-3)18(20(24)26-4)22-15-11-7-5-9-13(15)14-10-6-8-12-16(14)27-21/h5-12,17H,1-4H3/b22-18+
InChIKeyYUZDHIDEHMKNIF-RELWKKBWSA-N
XLogP4.27
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate?
The IUPAC name of dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate (CID 10045503) is dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate?
The canonical SMILES for dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate is COC(=O)/C1=N/c2ccccc2-c2ccccc2SC(C)(C)C1C(=O)OC.
What is the InChIKey of dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate?
The InChIKey is YUZDHIDEHMKNIF-RELWKKBWSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-21(2)17(19(23)25-3)18(20(24)26-4)22-15-11-7-5-9-13(15)14-10-6-8-12-16(14)27-21/h5-12,17H,1-4H3/b22-18+.
What are the key properties of dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate?
dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate is sourced from PubChem (CID 10045503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).