ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate

C14H19NO2S — CID 59789440

IUPACethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate
SMILESCCOC(=O)N1CC2c3scc(C)c3C(C)C2C1
InChIInChI=1S/C14H19NO2S/c1-4-17-14(16)15-5-10-9(3)12-8(2)7-18-13(12)11(10)6-15/h7,9-11H,4-6H2,1-3H3
InChIKeySMMUJWZXHUHRNT-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.35
Rot. Bonds1

About ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate

ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate (PubChem CID 59789440) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate
PubChem CID59789440
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nameethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate
SMILESCCOC(=O)N1CC2c3scc(C)c3C(C)C2C1
InChIInChI=1S/C14H19NO2S/c1-4-17-14(16)15-5-10-9(3)12-8(2)7-18-13(12)11(10)6-15/h7,9-11H,4-6H2,1-3H3
InChIKeySMMUJWZXHUHRNT-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate?
The IUPAC name of ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate (CID 59789440) is ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate.
What is the SMILES notation for ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate?
The canonical SMILES for ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate is CCOC(=O)N1CC2c3scc(C)c3C(C)C2C1.
What is the InChIKey of ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate?
The InChIKey is SMMUJWZXHUHRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-4-17-14(16)15-5-10-9(3)12-8(2)7-18-13(12)11(10)6-15/h7,9-11H,4-6H2,1-3H3.
What are the key properties of ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate?
ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate has a molecular weight of 265.38 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dimethyl-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylate is sourced from PubChem (CID 59789440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).