ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

C23H24N2O5S — CID 92694018

IUPACethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=S)N[C@@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)OCC)cc1
InChIInChI=1S/C23H24N2O5S/c1-4-28-20(26)14-10-12-15(13-11-14)25-22(31)24-19-16-8-6-7-9-17(16)30-23(25,3)18(19)21(27)29-5-2/h6-13,18-19H,4-5H2,1-3H3,(H,24,31)/t18-,19+,23-/m0/s1
InChIKeyZECAAYRMCCAJIM-YYDVJCTNSA-N
MW440.52 g/mol
LogP3.59
Rot. Bonds5

About ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 92694018) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Nameethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID92694018
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Nameethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=S)N[C@@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)OCC)cc1
InChIInChI=1S/C23H24N2O5S/c1-4-28-20(26)14-10-12-15(13-11-14)25-22(31)24-19-16-8-6-7-9-17(16)30-23(25,3)18(19)21(27)29-5-2/h6-13,18-19H,4-5H2,1-3H3,(H,24,31)/t18-,19+,23-/m0/s1
InChIKeyZECAAYRMCCAJIM-YYDVJCTNSA-N
XLogP3.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (1S,9R,13S)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 6591856
ethyl (1S,9S,13R)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 7125841
ethyl (1S,9S,13S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 1023245
ethyl (1R,9S,13S)-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 98351434
methyl (1R,9S,13S)-10-(4-ethoxycarbonylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 124773333
ethyl (1R,9S,13R)-4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98351464
ethyl 4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3698859
ethyl (1R,9S,13S)-4-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045131
ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate
CID 124775454
ethyl (1R,9S,13R)-4-bromo-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045186
ethyl (1R,9S,13R)-4-chloro-10-(3-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98148702
ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611398

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The IUPAC name of ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 92694018) is ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The canonical SMILES for ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is CCOC(=O)c1ccc(N2C(=S)N[C@@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)OCC)cc1.
What is the InChIKey of ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is ZECAAYRMCCAJIM-YYDVJCTNSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-4-28-20(26)14-10-12-15(13-11-14)25-22(31)24-19-16-8-6-7-9-17(16)30-23(25,3)18(19)21(27)29-5-2/h6-13,18-19H,4-5H2,1-3H3,(H,24,31)/t18-,19+,23-/m0/s1.
What are the key properties of ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,9S,13R)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 92694018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).