dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate

C24H21NO5S — CID 176936613

IUPACdimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate
SMILESCOC(=O)c1c2c(c(C(=O)OC)c3c1C(=O)N(c1ccccc1)C3=S)CC/C=C\CC2
InChIInChI=1S/C24H21NO5S/c1-29-23(27)17-15-12-8-3-4-9-13-16(15)18(24(28)30-2)20-19(17)21(26)25(22(20)31)14-10-6-5-7-11-14/h3-7,10-11H,8-9,12-13H2,1-2H3/b4-3-
InChIKeyHWMVWGBSTNCRMZ-ARJAWSKDSA-N
MW435.50 g/mol
LogP4.03
Rot. Bonds3

About dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate

dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate (PubChem CID 176936613) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate
PubChem CID176936613
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Namedimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate
SMILESCOC(=O)c1c2c(c(C(=O)OC)c3c1C(=O)N(c1ccccc1)C3=S)CC/C=C\CC2
InChIInChI=1S/C24H21NO5S/c1-29-23(27)17-15-12-8-3-4-9-13-16(15)18(24(28)30-2)20-19(17)21(26)25(22(20)31)14-10-6-5-7-11-14/h3-7,10-11H,8-9,12-13H2,1-2H3/b4-3-
InChIKeyHWMVWGBSTNCRMZ-ARJAWSKDSA-N
XLogP4.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate with MolForge

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Related Compounds

methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate
CID 11772167
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
CID 91586710
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate
CID 102320825
methyl 2-methyl-4-oxo-1-phenylpyridine-3-carboxylate
CID 22769956
dimethyl 2,6-dioxo-1,3-diphenylpyrimidine-4,5-dicarboxylate
CID 134839740
methyl 5-bromo-6-oxo-1-phenylpyridine-3-carboxylate
CID 22318950
1-phenyl-5-sulfanylidenepyrrolidine-2,3-dione
CID 131861871
CID 157228504
CID 157228504
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate?
The IUPAC name of dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate (CID 176936613) is dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate.
What is the SMILES notation for dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate?
The canonical SMILES for dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate is COC(=O)c1c2c(c(C(=O)OC)c3c1C(=O)N(c1ccccc1)C3=S)CC/C=C\CC2.
What is the InChIKey of dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate?
The InChIKey is HWMVWGBSTNCRMZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-29-23(27)17-15-12-8-3-4-9-13-16(15)18(24(28)30-2)20-19(17)21(26)25(22(20)31)14-10-6-5-7-11-14/h3-7,10-11H,8-9,12-13H2,1-2H3/b4-3-.
What are the key properties of dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate?
dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate has a molecular weight of 435.50 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (12E)-4-oxo-5-phenyl-6-sulfanylidene-5-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-2,8-dicarboxylate is sourced from PubChem (CID 176936613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).