(12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione

C21H15NO2S — CID 15194241

IUPAC(12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione
SMILESO=C1[C@H]2Cc3cc4ccccc4cc3S[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C21H15NO2S/c23-20-17-11-15-10-13-6-4-5-7-14(13)12-18(15)25-19(17)21(24)22(20)16-8-2-1-3-9-16/h1-10,12,17,19H,11H2/t17-,19+/m0/s1
InChIKeyFAQUOJKJWCSCNU-PKOBYXMFSA-N
MW345.42 g/mol
LogP4.05
Rot. Bonds1

About (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione

(12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione (PubChem CID 15194241) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione.

Molecular Properties

Compound Name(12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione
PubChem CID15194241
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name(12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione
SMILESO=C1[C@H]2Cc3cc4ccccc4cc3S[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C21H15NO2S/c23-20-17-11-15-10-13-6-4-5-7-14(13)12-18(15)25-19(17)21(24)22(20)16-8-2-1-3-9-16/h1-10,12,17,19H,11H2/t17-,19+/m0/s1
InChIKeyFAQUOJKJWCSCNU-PKOBYXMFSA-N
XLogP4.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione?
The IUPAC name of (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione (CID 15194241) is (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione.
What is the SMILES notation for (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione?
The canonical SMILES for (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione is O=C1[C@H]2Cc3cc4ccccc4cc3S[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione?
The InChIKey is FAQUOJKJWCSCNU-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H15NO2S/c23-20-17-11-15-10-13-6-4-5-7-14(13)12-18(15)25-19(17)21(24)22(20)16-8-2-1-3-9-16/h1-10,12,17,19H,11H2/t17-,19+/m0/s1.
What are the key properties of (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione?
(12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione has a molecular weight of 345.42 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,16R)-14-phenyl-11-thia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9-pentaene-13,15-dione is sourced from PubChem (CID 15194241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).