14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione

C23H17NO4S — CID 10787346

IUPAC14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
SMILESC=C(C)C(CN1C(=O)c2cccc3c2c(cc2c4ccccc4sc32)C1=O)OO
InChIInChI=1S/C23H17NO4S/c1-12(2)18(28-27)11-24-22(25)15-8-5-7-14-20(15)17(23(24)26)10-16-13-6-3-4-9-19(13)29-21(14)16/h3-10,18,27H,1,11H2,2H3
InChIKeyAPGDUSYJAFPKJZ-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.24
Rot. Bonds4

About 14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione

14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione (PubChem CID 10787346) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione.

Molecular Properties

Compound Name14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
PubChem CID10787346
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Name14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
SMILESC=C(C)C(CN1C(=O)c2cccc3c2c(cc2c4ccccc4sc32)C1=O)OO
InChIInChI=1S/C23H17NO4S/c1-12(2)18(28-27)11-24-22(25)15-8-5-7-14-20(15)17(23(24)26)10-16-13-6-3-4-9-19(13)29-21(14)16/h3-10,18,27H,1,11H2,2H3
InChIKeyAPGDUSYJAFPKJZ-UHFFFAOYSA-N
XLogP5.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The IUPAC name of 14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione (CID 10787346) is 14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione.
What is the SMILES notation for 14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The canonical SMILES for 14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione is C=C(C)C(CN1C(=O)c2cccc3c2c(cc2c4ccccc4sc32)C1=O)OO.
What is the InChIKey of 14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The InChIKey is APGDUSYJAFPKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S/c1-12(2)18(28-27)11-24-22(25)15-8-5-7-14-20(15)17(23(24)26)10-16-13-6-3-4-9-19(13)29-21(14)16/h3-10,18,27H,1,11H2,2H3.
What are the key properties of 14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione has a molecular weight of 403.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione is sourced from PubChem (CID 10787346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).