(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol

C27H20BrClN2O3S — CID 129139285

IUPAC(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESO[C@@H]1[C@H](Sc2ccccn2)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C27H20BrClN2O3S/c28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(35-21-8-4-5-13-30-21)25(32)26(27,33)24-20(34-27)14-19(29)15-31-24/h1-15,22-23,25,32-33H/t22-,23-,25-,26+,27+/m1/s1
InChIKeyUOCRDLLDYGPTMB-LAWNVLIOSA-N
MW567.89 g/mol
LogP5.69
Rot. Bonds4

About (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol

(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (PubChem CID 129139285) has the molecular formula C27H20BrClN2O3S and a molecular weight of 567.89 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
PubChem CID129139285
Molecular FormulaC27H20BrClN2O3S
Molecular Weight567.89 g/mol
Exact Mass566.01
IUPAC Name(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESO[C@@H]1[C@H](Sc2ccccn2)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C27H20BrClN2O3S/c28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(35-21-8-4-5-13-30-21)25(32)26(27,33)24-20(34-27)14-19(29)15-31-24/h1-15,22-23,25,32-33H/t22-,23-,25-,26+,27+/m1/s1
InChIKeyUOCRDLLDYGPTMB-LAWNVLIOSA-N
XLogP5.69
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.89
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-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)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The IUPAC name of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (CID 129139285) is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The canonical SMILES for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is O[C@@H]1[C@H](Sc2ccccn2)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O.
What is the InChIKey of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The InChIKey is UOCRDLLDYGPTMB-LAWNVLIOSA-N. The full InChI is InChI=1S/C27H20BrClN2O3S/c28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(35-21-8-4-5-13-30-21)25(32)26(27,33)24-20(34-27)14-19(29)15-31-24/h1-15,22-23,25,32-33H/t22-,23-,25-,26+,27+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol has a molecular weight of 567.89 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is sourced from PubChem (CID 129139285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).