methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate

C26H22N2O2S — CID 102335860

IUPACmethyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1C2=Cc3ccccc3C(C#N)(C#N)C23CCSC[C@@H]3[C@H]1c1ccccc1
InChIInChI=1S/C26H22N2O2S/c1-30-24(29)23-20-13-18-9-5-6-10-19(18)25(15-27,16-28)26(20)11-12-31-14-21(26)22(23)17-7-3-2-4-8-17/h2-10,13,21-23H,11-12,14H2,1H3/t21-,22-,23-,26?/m1/s1
InChIKeyQAJRRBRKVPWSAM-FUKBKCBYSA-N
MW426.54 g/mol
LogP4.69
Rot. Bonds2

About methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate

methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate (PubChem CID 102335860) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate
PubChem CID102335860
Molecular FormulaC26H22N2O2S
Molecular Weight426.54 g/mol
Exact Mass426.14
IUPAC Namemethyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1C2=Cc3ccccc3C(C#N)(C#N)C23CCSC[C@@H]3[C@H]1c1ccccc1
InChIInChI=1S/C26H22N2O2S/c1-30-24(29)23-20-13-18-9-5-6-10-19(18)25(15-27,16-28)26(20)11-12-31-14-21(26)22(23)17-7-3-2-4-8-17/h2-10,13,21-23H,11-12,14H2,1H3/t21-,22-,23-,26?/m1/s1
InChIKeyQAJRRBRKVPWSAM-FUKBKCBYSA-N
XLogP4.69
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate?
The IUPAC name of methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate (CID 102335860) is methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate.
What is the SMILES notation for methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate?
The canonical SMILES for methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate is COC(=O)[C@@H]1C2=Cc3ccccc3C(C#N)(C#N)C23CCSC[C@@H]3[C@H]1c1ccccc1.
What is the InChIKey of methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate?
The InChIKey is QAJRRBRKVPWSAM-FUKBKCBYSA-N. The full InChI is InChI=1S/C26H22N2O2S/c1-30-24(29)23-20-13-18-9-5-6-10-19(18)25(15-27,16-28)26(20)11-12-31-14-21(26)22(23)17-7-3-2-4-8-17/h2-10,13,21-23H,11-12,14H2,1H3/t21-,22-,23-,26?/m1/s1.
What are the key properties of methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate?
methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate is sourced from PubChem (CID 102335860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).