(1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione

C22H15NO2S — CID 98207922

IUPAC(1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1S[C@H]2c2cc3ccccc3cc21
InChIInChI=1S/C22H15NO2S/c24-21-17-18(22(25)23(21)14-8-2-1-3-9-14)20-16-11-13-7-5-4-6-12(13)10-15(16)19(17)26-20/h1-11,17-20H/t17-,18-,19+,20+/m1/s1
InChIKeyFKHRJQRQRDBPQA-ZRNYENFQSA-N
MW357.43 g/mol
LogP4.49
Rot. Bonds1

About (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione

(1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione (PubChem CID 98207922) has the molecular formula C22H15NO2S and a molecular weight of 357.43 g/mol. Its IUPAC name is (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione.

Molecular Properties

Compound Name(1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione
PubChem CID98207922
Molecular FormulaC22H15NO2S
Molecular Weight357.43 g/mol
Exact Mass357.08
IUPAC Name(1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1S[C@H]2c2cc3ccccc3cc21
InChIInChI=1S/C22H15NO2S/c24-21-17-18(22(25)23(21)14-8-2-1-3-9-14)20-16-11-13-7-5-4-6-12(13)10-15(16)19(17)26-20/h1-11,17-20H/t17-,18-,19+,20+/m1/s1
InChIKeyFKHRJQRQRDBPQA-ZRNYENFQSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione?
The IUPAC name of (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione (CID 98207922) is (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione.
What is the SMILES notation for (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione?
The canonical SMILES for (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1S[C@H]2c2cc3ccccc3cc21.
What is the InChIKey of (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione?
The InChIKey is FKHRJQRQRDBPQA-ZRNYENFQSA-N. The full InChI is InChI=1S/C22H15NO2S/c24-21-17-18(22(25)23(21)14-8-2-1-3-9-14)20-16-11-13-7-5-4-6-12(13)10-15(16)19(17)26-20/h1-11,17-20H/t17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione?
(1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione has a molecular weight of 357.43 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione is sourced from PubChem (CID 98207922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).