(12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione

C21H15NO3S — CID 23629330

IUPAC(12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione
SMILESO=C1[C@H]2[C@H](Sc3ccc4ccccc4c3[C@@H]2O)C(=O)N1c1ccccc1
InChIInChI=1S/C21H15NO3S/c23-18-16-14-9-5-4-6-12(14)10-11-15(16)26-19-17(18)20(24)22(21(19)25)13-7-2-1-3-8-13/h1-11,17-19,23H/t17-,18+,19+/m1/s1
InChIKeyXYUVVAAKTYLAEP-QYZOEREBSA-N
MW361.42 g/mol
LogP3.54
Rot. Bonds1

About (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione

(12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione (PubChem CID 23629330) has the molecular formula C21H15NO3S and a molecular weight of 361.42 g/mol. Its IUPAC name is (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione.

Molecular Properties

Compound Name(12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione
PubChem CID23629330
Molecular FormulaC21H15NO3S
Molecular Weight361.42 g/mol
Exact Mass361.08
IUPAC Name(12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione
SMILESO=C1[C@H]2[C@H](Sc3ccc4ccccc4c3[C@@H]2O)C(=O)N1c1ccccc1
InChIInChI=1S/C21H15NO3S/c23-18-16-14-9-5-4-6-12(14)10-11-15(16)26-19-17(18)20(24)22(21(19)25)13-7-2-1-3-8-13/h1-11,17-19,23H/t17-,18+,19+/m1/s1
InChIKeyXYUVVAAKTYLAEP-QYZOEREBSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione with MolForge

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Related Compounds

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(3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
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(3aS,9R,9aS)-9-hydroxy-7-methyl-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101436001
(3aS,9R,9aS)-9-hydroxy-6-methyl-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101436002
(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101436005
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CID 132579085
(3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
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(3aS,9R,9aS)-9-hydroxy-6-methyl-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260070
(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260071
(3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260074
(3aS,9R,9aS)-9-hydroxy-7-methyl-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260075
(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260076

Frequently Asked Questions

What is the IUPAC name of (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione?
The IUPAC name of (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione (CID 23629330) is (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione.
What is the SMILES notation for (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione?
The canonical SMILES for (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione is O=C1[C@H]2[C@H](Sc3ccc4ccccc4c3[C@@H]2O)C(=O)N1c1ccccc1.
What is the InChIKey of (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione?
The InChIKey is XYUVVAAKTYLAEP-QYZOEREBSA-N. The full InChI is InChI=1S/C21H15NO3S/c23-18-16-14-9-5-4-6-12(14)10-11-15(16)26-19-17(18)20(24)22(21(19)25)13-7-2-1-3-8-13/h1-11,17-19,23H/t17-,18+,19+/m1/s1.
What are the key properties of (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione?
(12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione has a molecular weight of 361.42 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,16S,17R)-17-hydroxy-14-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene-13,15-dione is sourced from PubChem (CID 23629330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).