ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate

C25H26N2O2S — CID 139214173

IUPACethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate
SMILESCCOC(=O)C12Cn3c(c(C)c4ccccc43)[C@@H]1N1CSCC1[C@@H]2c1ccccc1
InChIInChI=1S/C25H26N2O2S/c1-3-29-24(28)25-14-26-19-12-8-7-11-18(19)16(2)22(26)23(25)27-15-30-13-20(27)21(25)17-9-5-4-6-10-17/h4-12,20-21,23H,3,13-15H2,1-2H3/t20?,21-,23-,25?/m0/s1
InChIKeyVTLUWKICUZRDMZ-XEGYQXJNSA-N
MW418.56 g/mol
LogP4.73
Rot. Bonds3

About ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate

ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate (PubChem CID 139214173) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate.

Molecular Properties

Compound Nameethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate
PubChem CID139214173
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Nameethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate
SMILESCCOC(=O)C12Cn3c(c(C)c4ccccc43)[C@@H]1N1CSCC1[C@@H]2c1ccccc1
InChIInChI=1S/C25H26N2O2S/c1-3-29-24(28)25-14-26-19-12-8-7-11-18(19)16(2)22(26)23(25)27-15-30-13-20(27)21(25)17-9-5-4-6-10-17/h4-12,20-21,23H,3,13-15H2,1-2H3/t20?,21-,23-,25?/m0/s1
InChIKeyVTLUWKICUZRDMZ-XEGYQXJNSA-N
XLogP4.73
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-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 ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate?
The IUPAC name of ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate (CID 139214173) is ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate.
What is the SMILES notation for ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate?
The canonical SMILES for ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate is CCOC(=O)C12Cn3c(c(C)c4ccccc43)[C@@H]1N1CSCC1[C@@H]2c1ccccc1.
What is the InChIKey of ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate?
The InChIKey is VTLUWKICUZRDMZ-XEGYQXJNSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-3-29-24(28)25-14-26-19-12-8-7-11-18(19)16(2)22(26)23(25)27-15-30-13-20(27)21(25)17-9-5-4-6-10-17/h4-12,20-21,23H,3,13-15H2,1-2H3/t20?,21-,23-,25?/m0/s1.
What are the key properties of ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate?
ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,8R)-18-methyl-8-phenyl-5-thia-3,11-diazapentacyclo[9.7.0.02,9.03,7.012,17]octadeca-1(18),12,14,16-tetraene-9-carboxylate is sourced from PubChem (CID 139214173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).