methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate

C20H17NO3S — CID 14770192

IUPACmethyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1CCC2
InChIInChI=1S/C20H17NO3S/c1-24-20(23)16-12-15(13-6-3-2-4-7-13)19(22)21-10-5-8-14-9-11-25-18(14)17(16)21/h2-4,6-7,9,11-12H,5,8,10H2,1H3
InChIKeyQJVGDATZNXSERG-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.98
Rot. Bonds2

About methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate

methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate (PubChem CID 14770192) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate.

Molecular Properties

Compound Namemethyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
PubChem CID14770192
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Namemethyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1CCC2
InChIInChI=1S/C20H17NO3S/c1-24-20(23)16-12-15(13-6-3-2-4-7-13)19(22)21-10-5-8-14-9-11-25-18(14)17(16)21/h2-4,6-7,9,11-12H,5,8,10H2,1H3
InChIKeyQJVGDATZNXSERG-UHFFFAOYSA-N
XLogP3.98
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The IUPAC name of methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate (CID 14770192) is methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate.
What is the SMILES notation for methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The canonical SMILES for methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate is COC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1CCC2.
What is the InChIKey of methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The InChIKey is QJVGDATZNXSERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-24-20(23)16-12-15(13-6-3-2-4-7-13)19(22)21-10-5-8-14-9-11-25-18(14)17(16)21/h2-4,6-7,9,11-12H,5,8,10H2,1H3.
What are the key properties of methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate is sourced from PubChem (CID 14770192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).