methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate

C19H13NO5S2 — CID 19020476

IUPACmethyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1S(=O)(=O)C=C2
InChIInChI=1S/C19H13NO5S2/c1-25-19(22)14-11-13(12-5-3-2-4-6-12)18(21)20-8-10-27(23,24)15-7-9-26-17(15)16(14)20/h2-11H,1H3
InChIKeyJBDMFMYCCYZRJF-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.25
Rot. Bonds2

About methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate

methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate (PubChem CID 19020476) has the molecular formula C19H13NO5S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate.

Molecular Properties

Compound Namemethyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate
PubChem CID19020476
Molecular FormulaC19H13NO5S2
Molecular Weight399.45 g/mol
Exact Mass399.02
IUPAC Namemethyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1S(=O)(=O)C=C2
InChIInChI=1S/C19H13NO5S2/c1-25-19(22)14-11-13(12-5-3-2-4-6-12)18(21)20-8-10-27(23,24)15-7-9-26-17(15)16(14)20/h2-11H,1H3
InChIKeyJBDMFMYCCYZRJF-UHFFFAOYSA-N
XLogP3.25
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate?
The IUPAC name of methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate (CID 19020476) is methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate.
What is the SMILES notation for methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate?
The canonical SMILES for methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate is COC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1S(=O)(=O)C=C2.
What is the InChIKey of methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate?
The InChIKey is JBDMFMYCCYZRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5S2/c1-25-19(22)14-11-13(12-5-3-2-4-6-12)18(21)20-8-10-27(23,24)15-7-9-26-17(15)16(14)20/h2-11H,1H3.
What are the key properties of methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate?
methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7,11-trioxo-12-phenyl-3,7λ6-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,12-pentaene-14-carboxylate is sourced from PubChem (CID 19020476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).