(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C28H23BrN2O4S — CID 129138444

IUPAC(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](Sc3ccccn3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C28H23BrN2O4S/c1-34-20-15-30-16-21-24(20)27(33)26(32)25(36-22-9-5-6-14-31-22)23(17-7-3-2-4-8-17)28(27,35-21)18-10-12-19(29)13-11-18/h2-16,23,25-26,32-33H,1H3/t23-,25-,26-,27+,28+/m1/s1
InChIKeyNSNWRKTZZAPNNA-MGDFUXISSA-N
MW563.47 g/mol
LogP5.04
Rot. Bonds5

About (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 129138444) has the molecular formula C28H23BrN2O4S and a molecular weight of 563.47 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
PubChem CID129138444
Molecular FormulaC28H23BrN2O4S
Molecular Weight563.47 g/mol
Exact Mass562.06
IUPAC Name(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](Sc3ccccn3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C28H23BrN2O4S/c1-34-20-15-30-16-21-24(20)27(33)26(32)25(36-22-9-5-6-14-31-22)23(17-7-3-2-4-8-17)28(27,35-21)18-10-12-19(29)13-11-18/h2-16,23,25-26,32-33H,1H3/t23-,25-,26-,27+,28+/m1/s1
InChIKeyNSNWRKTZZAPNNA-MGDFUXISSA-N
XLogP5.04
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.47
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The IUPAC name of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129138444) is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The canonical SMILES for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](Sc3ccccn3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The InChIKey is NSNWRKTZZAPNNA-MGDFUXISSA-N. The full InChI is InChI=1S/C28H23BrN2O4S/c1-34-20-15-30-16-21-24(20)27(33)26(32)25(36-22-9-5-6-14-31-22)23(17-7-3-2-4-8-17)28(27,35-21)18-10-12-19(29)13-11-18/h2-16,23,25-26,32-33H,1H3/t23-,25-,26-,27+,28+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 563.47 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 129138444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).