17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione

C21H13NO5S2 — CID 43842124

IUPAC17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione
SMILESCOc1cc(C2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)ccc1O
InChIInChI=1S/C21H13NO5S2/c1-27-13-8-9(6-7-12(13)23)14-15-16(24)10-4-2-3-5-11(10)17(25)18(15)28-20-19(14)29-21(26)22-20/h2-8,14,23H,1H3,(H,22,26)
InChIKeyIOAXHEVEELYLON-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.72
Rot. Bonds2

About 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione

17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione (PubChem CID 43842124) has the molecular formula C21H13NO5S2 and a molecular weight of 423.47 g/mol. Its IUPAC name is 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione.

Molecular Properties

Compound Name17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione
PubChem CID43842124
Molecular FormulaC21H13NO5S2
Molecular Weight423.47 g/mol
Exact Mass423.02
IUPAC Name17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione
SMILESCOc1cc(C2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)ccc1O
InChIInChI=1S/C21H13NO5S2/c1-27-13-8-9(6-7-12(13)23)14-15-16(24)10-4-2-3-5-11(10)17(25)18(15)28-20-19(14)29-21(26)22-20/h2-8,14,23H,1H3,(H,22,26)
InChIKeyIOAXHEVEELYLON-UHFFFAOYSA-N
XLogP3.72
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Analyze 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione?
The IUPAC name of 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione (CID 43842124) is 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione.
What is the SMILES notation for 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione?
The canonical SMILES for 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione is COc1cc(C2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)ccc1O.
What is the InChIKey of 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione?
The InChIKey is IOAXHEVEELYLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5S2/c1-27-13-8-9(6-7-12(13)23)14-15-16(24)10-4-2-3-5-11(10)17(25)18(15)28-20-19(14)29-21(26)22-20/h2-8,14,23H,1H3,(H,22,26).
What are the key properties of 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione?
17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione has a molecular weight of 423.47 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-hydroxy-3-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione is sourced from PubChem (CID 43842124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).