16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide

C15H16BrNO2S — CID 56663714

IUPAC16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide
SMILESBr.Oc1cc2c(cc1O)C1c3sccc3CNC1CC2
InChIInChI=1S/C15H15NO2S.BrH/c17-12-5-8-1-2-11-14(10(8)6-13(12)18)15-9(7-16-11)3-4-19-15;/h3-6,11,14,16-18H,1-2,7H2;1H
InChIKeyIJVRIRGMZPKDAM-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.29
Rot. Bonds

About 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide

16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide (PubChem CID 56663714) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide.

Molecular Properties

Compound Name16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide
PubChem CID56663714
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide
SMILESBr.Oc1cc2c(cc1O)C1c3sccc3CNC1CC2
InChIInChI=1S/C15H15NO2S.BrH/c17-12-5-8-1-2-11-14(10(8)6-13(12)18)15-9(7-16-11)3-4-19-15;/h3-6,11,14,16-18H,1-2,7H2;1H
InChIKeyIJVRIRGMZPKDAM-UHFFFAOYSA-N
XLogP3.29
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide with MolForge

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Related Compounds

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Sdccgsbi-0633681.P001
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4-(4,5,6,7-Tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol
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CID 10497993
(5aS,11bS)-2-Chloro-4,5,5a,6,7,11b-hexahydro-1-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10518837
(5aS,11bR)-2-Isopropyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
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(5aS,11bS)-4,5,5a,6,7,11b-Hexahydro-1-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10540201
(5aS,11bR)-2-Cyclohexyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10546131
(5aS,11bS)-2-Cyclohexyl-4,5,5a,6,7,11b-hexahydro-1-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10546132

Frequently Asked Questions

What is the IUPAC name of 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide?
The IUPAC name of 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide (CID 56663714) is 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide.
What is the SMILES notation for 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide?
The canonical SMILES for 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide is Br.Oc1cc2c(cc1O)C1c3sccc3CNC1CC2.
What is the InChIKey of 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide?
The InChIKey is IJVRIRGMZPKDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S.BrH/c17-12-5-8-1-2-11-14(10(8)6-13(12)18)15-9(7-16-11)3-4-19-15;/h3-6,11,14,16-18H,1-2,7H2;1H.
What are the key properties of 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide?
16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide has a molecular weight of 354.27 g/mol, XLogP of 3.29, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol;hydrobromide is sourced from PubChem (CID 56663714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).