5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione

C26H16ClNO4S — CID 59241878

IUPAC5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
SMILESO=c1oc2c(c(O)c1Sc1ccc(Cl)cc1)c(=O)n1c3c(cccc23)CC1c1ccccc1
InChIInChI=1S/C26H16ClNO4S/c27-16-9-11-17(12-10-16)33-24-22(29)20-23(32-26(24)31)18-8-4-7-15-13-19(14-5-2-1-3-6-14)28(21(15)18)25(20)30/h1-12,19,29H,13H2
InChIKeyJJGIDVZHXNKGGK-UHFFFAOYSA-N
MW473.94 g/mol
LogP5.76
Rot. Bonds3

About 5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione

5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione (PubChem CID 59241878) has the molecular formula C26H16ClNO4S and a molecular weight of 473.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
PubChem CID59241878
Molecular FormulaC26H16ClNO4S
Molecular Weight473.94 g/mol
Exact Mass473.05
IUPAC Name5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
SMILESO=c1oc2c(c(O)c1Sc1ccc(Cl)cc1)c(=O)n1c3c(cccc23)CC1c1ccccc1
InChIInChI=1S/C26H16ClNO4S/c27-16-9-11-17(12-10-16)33-24-22(29)20-23(32-26(24)31)18-8-4-7-15-13-19(14-5-2-1-3-6-14)28(21(15)18)25(20)30/h1-12,19,29H,13H2
InChIKeyJJGIDVZHXNKGGK-UHFFFAOYSA-N
XLogP5.76
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione (CID 59241878) is 5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione is O=c1oc2c(c(O)c1Sc1ccc(Cl)cc1)c(=O)n1c3c(cccc23)CC1c1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione?
The InChIKey is JJGIDVZHXNKGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClNO4S/c27-16-9-11-17(12-10-16)33-24-22(29)20-23(32-26(24)31)18-8-4-7-15-13-19(14-5-2-1-3-6-14)28(21(15)18)25(20)30/h1-12,19,29H,13H2.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione?
5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione has a molecular weight of 473.94 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione is sourced from PubChem (CID 59241878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).