9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione

C26H16BrNO6S — CID 59241210

IUPAC9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1Br)c(=O)n(Cc1ccccc1)c1cc3c(cc21)OCO3
InChIInChI=1S/C26H16BrNO6S/c27-16-8-4-5-9-20(16)35-24-22(29)21-23(34-26(24)31)15-10-18-19(33-13-32-18)11-17(15)28(25(21)30)12-14-6-2-1-3-7-14/h1-11,29H,12-13H2
InChIKeyXPYJKSLYSCZZSF-UHFFFAOYSA-N
MW550.39 g/mol
LogP5.50
Rot. Bonds4

About 9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione

9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione (PubChem CID 59241210) has the molecular formula C26H16BrNO6S and a molecular weight of 550.39 g/mol. Its IUPAC name is 9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione.

Molecular Properties

Compound Name9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione
PubChem CID59241210
Molecular FormulaC26H16BrNO6S
Molecular Weight550.39 g/mol
Exact Mass548.99
IUPAC Name9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1Br)c(=O)n(Cc1ccccc1)c1cc3c(cc21)OCO3
InChIInChI=1S/C26H16BrNO6S/c27-16-8-4-5-9-20(16)35-24-22(29)21-23(34-26(24)31)15-10-18-19(33-13-32-18)11-17(15)28(25(21)30)12-14-6-2-1-3-7-14/h1-11,29H,12-13H2
InChIKeyXPYJKSLYSCZZSF-UHFFFAOYSA-N
XLogP5.50
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione?
The IUPAC name of 9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione (CID 59241210) is 9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione.
What is the SMILES notation for 9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione?
The canonical SMILES for 9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione is O=c1oc2c(c(O)c1Sc1ccccc1Br)c(=O)n(Cc1ccccc1)c1cc3c(cc21)OCO3.
What is the InChIKey of 9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione?
The InChIKey is XPYJKSLYSCZZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrNO6S/c27-16-8-4-5-9-20(16)35-24-22(29)21-23(34-26(24)31)15-10-18-19(33-13-32-18)11-17(15)28(25(21)30)12-14-6-2-1-3-7-14/h1-11,29H,12-13H2.
What are the key properties of 9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione?
9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione has a molecular weight of 550.39 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione is sourced from PubChem (CID 59241210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).