ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate

C21H19N3O4S — CID 15499294

IUPACethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate
SMILESCCOC(=O)c1ncn2c1c(=O)n(C(C)C)c1sc(C(=O)c3ccccc3)cc12
InChIInChI=1S/C21H19N3O4S/c1-4-28-21(27)16-17-19(26)24(12(2)3)20-14(23(17)11-22-16)10-15(29-20)18(25)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3
InChIKeyYQRUTYSVAGTPPC-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.70
Rot. Bonds5

About ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate

ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate (PubChem CID 15499294) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate
PubChem CID15499294
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Nameethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate
SMILESCCOC(=O)c1ncn2c1c(=O)n(C(C)C)c1sc(C(=O)c3ccccc3)cc12
InChIInChI=1S/C21H19N3O4S/c1-4-28-21(27)16-17-19(26)24(12(2)3)20-14(23(17)11-22-16)10-15(29-20)18(25)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3
InChIKeyYQRUTYSVAGTPPC-UHFFFAOYSA-N
XLogP3.70
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate?
The IUPAC name of ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate (CID 15499294) is ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate.
What is the SMILES notation for ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate?
The canonical SMILES for ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate is CCOC(=O)c1ncn2c1c(=O)n(C(C)C)c1sc(C(=O)c3ccccc3)cc12.
What is the InChIKey of ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate?
The InChIKey is YQRUTYSVAGTPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-4-28-21(27)16-17-19(26)24(12(2)3)20-14(23(17)11-22-16)10-15(29-20)18(25)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate?
ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyl-8-oxo-7-propan-2-yl-5-thia-1,7,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraene-10-carboxylate is sourced from PubChem (CID 15499294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).