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

C25H23BrClNO3S — CID 145318790

IUPAC6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESCCCSC1C(O)C2(O)c3ncc(Cl)cc3OC2(c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C25H23BrClNO3S/c1-2-12-32-21-20(15-6-4-3-5-7-15)25(16-8-10-17(26)11-9-16)24(30,23(21)29)22-19(31-25)13-18(27)14-28-22/h3-11,13-14,20-21,23,29-30H,2,12H2,1H3
InChIKeyKAYGKYSBGUAZSK-UHFFFAOYSA-N
MW532.89 g/mol
LogP5.64
Rot. Bonds5

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

6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (PubChem CID 145318790) has the molecular formula C25H23BrClNO3S and a molecular weight of 532.89 g/mol. Its IUPAC name is 6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.

Molecular Properties

Compound Name6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
PubChem CID145318790
Molecular FormulaC25H23BrClNO3S
Molecular Weight532.89 g/mol
Exact Mass531.03
IUPAC Name6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESCCCSC1C(O)C2(O)c3ncc(Cl)cc3OC2(c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C25H23BrClNO3S/c1-2-12-32-21-20(15-6-4-3-5-7-15)25(16-8-10-17(26)11-9-16)24(30,23(21)29)22-19(31-25)13-18(27)14-28-22/h3-11,13-14,20-21,23,29-30H,2,12H2,1H3
InChIKeyKAYGKYSBGUAZSK-UHFFFAOYSA-N
XLogP5.64
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.89
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-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 6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The IUPAC name of 6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (CID 145318790) is 6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.
What is the SMILES notation for 6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The canonical SMILES for 6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is CCCSC1C(O)C2(O)c3ncc(Cl)cc3OC2(c2ccc(Br)cc2)C1c1ccccc1.
What is the InChIKey of 6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The InChIKey is KAYGKYSBGUAZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClNO3S/c1-2-12-32-21-20(15-6-4-3-5-7-15)25(16-8-10-17(26)11-9-16)24(30,23(21)29)22-19(31-25)13-18(27)14-28-22/h3-11,13-14,20-21,23,29-30H,2,12H2,1H3.
What are the key properties of 6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol has a molecular weight of 532.89 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-10-chloro-5-phenyl-4-propylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is sourced from PubChem (CID 145318790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).