ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C18H19N3O3S — CID 3236572

IUPACethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccccc2)N3)C1
InChIInChI=1S/C18H19N3O3S/c1-2-24-18(23)21-9-8-12-13(10-21)25-17-14(12)16(22)19-15(20-17)11-6-4-3-5-7-11/h3-7,15,20H,2,8-10H2,1H3,(H,19,22)
InChIKeyQGDXDCDCMOGGIM-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.12
Rot. Bonds2

About ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 3236572) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID3236572
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Nameethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccccc2)N3)C1
InChIInChI=1S/C18H19N3O3S/c1-2-24-18(23)21-9-8-12-13(10-21)25-17-14(12)16(22)19-15(20-17)11-6-4-3-5-7-11/h3-7,15,20H,2,8-10H2,1H3,(H,19,22)
InChIKeyQGDXDCDCMOGGIM-UHFFFAOYSA-N
XLogP3.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 3236572) is ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.
What is the SMILES notation for ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccccc2)N3)C1.
What is the InChIKey of ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is QGDXDCDCMOGGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-2-24-18(23)21-9-8-12-13(10-21)25-17-14(12)16(22)19-15(20-17)11-6-4-3-5-7-11/h3-7,15,20H,2,8-10H2,1H3,(H,19,22).
What are the key properties of ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 3236572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).