diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate

C19H23NO4S — CID 70691450

IUPACdiethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate
SMILESCCOC(=O)C1=C(C)N[C@]2(C)Sc3ccccc3[C@H]1[C@@H]2C(=O)OCC
InChIInChI=1S/C19H23NO4S/c1-5-23-17(21)14-11(3)20-19(4)16(18(22)24-6-2)15(14)12-9-7-8-10-13(12)25-19/h7-10,15-16,20H,5-6H2,1-4H3/t15-,16-,19-/m1/s1
InChIKeyJRQKDYLMCZBENZ-GPMSIDNRSA-N
MW361.46 g/mol
LogP3.21
Rot. Bonds4

About diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate

diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate (PubChem CID 70691450) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate
PubChem CID70691450
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namediethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate
SMILESCCOC(=O)C1=C(C)N[C@]2(C)Sc3ccccc3[C@H]1[C@@H]2C(=O)OCC
InChIInChI=1S/C19H23NO4S/c1-5-23-17(21)14-11(3)20-19(4)16(18(22)24-6-2)15(14)12-9-7-8-10-13(12)25-19/h7-10,15-16,20H,5-6H2,1-4H3/t15-,16-,19-/m1/s1
InChIKeyJRQKDYLMCZBENZ-GPMSIDNRSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate?
The IUPAC name of diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate (CID 70691450) is diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate.
What is the SMILES notation for diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate?
The canonical SMILES for diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate is CCOC(=O)C1=C(C)N[C@]2(C)Sc3ccccc3[C@H]1[C@@H]2C(=O)OCC.
What is the InChIKey of diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate?
The InChIKey is JRQKDYLMCZBENZ-GPMSIDNRSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-5-23-17(21)14-11(3)20-19(4)16(18(22)24-6-2)15(14)12-9-7-8-10-13(12)25-19/h7-10,15-16,20H,5-6H2,1-4H3/t15-,16-,19-/m1/s1.
What are the key properties of diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate?
diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,9R,13R)-9,11-dimethyl-8-thia-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12,13-dicarboxylate is sourced from PubChem (CID 70691450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).