(1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol

C15H15NO2S — CID 10588326

IUPAC(1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
SMILESOc1cc2c(cc1O)[C@@H]1c3ccsc3CN[C@H]1CC2
InChIInChI=1S/C15H15NO2S/c17-12-5-8-1-2-11-15(10(8)6-13(12)18)9-3-4-19-14(9)7-16-11/h3-6,11,15-18H,1-2,7H2/t11-,15-/m0/s1
InChIKeyUUGICWXWTLQAGO-NHYWBVRUSA-N
MW273.36 g/mol
LogP2.71
Rot. Bonds

About (1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol

(1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol (PubChem CID 10588326) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol.

Molecular Properties

Compound Name(1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
PubChem CID10588326
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name(1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
SMILESOc1cc2c(cc1O)[C@@H]1c3ccsc3CN[C@H]1CC2
InChIInChI=1S/C15H15NO2S/c17-12-5-8-1-2-11-15(10(8)6-13(12)18)9-3-4-19-14(9)7-16-11/h3-6,11,15-18H,1-2,7H2/t11-,15-/m0/s1
InChIKeyUUGICWXWTLQAGO-NHYWBVRUSA-N
XLogP2.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.71
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The IUPAC name of (1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol (CID 10588326) is (1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol.
What is the SMILES notation for (1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The canonical SMILES for (1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol is Oc1cc2c(cc1O)[C@@H]1c3ccsc3CN[C@H]1CC2.
What is the InChIKey of (1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
The InChIKey is UUGICWXWTLQAGO-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-12-5-8-1-2-11-15(10(8)6-13(12)18)9-3-4-19-14(9)7-16-11/h3-6,11,15-18H,1-2,7H2/t11-,15-/m0/s1.
What are the key properties of (1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol?
(1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol has a molecular weight of 273.36 g/mol, XLogP of 2.71, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol is sourced from PubChem (CID 10588326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).