hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione

C37H26N4O6S2 — CID 162030663

IUPAChydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione
SMILESCSc1ccc2ccccc2c1-c1cccc2c(=O)[nH]c(=O)[nH]c12.O=c1[nH]c(=O)c2ccc3sc4ccc5ccccc5c4c3c2[nH]1.OO
InChIInChI=1S/C19H14N2O2S.C18H10N2O2S.H2O2/c1-24-15-10-9-11-5-2-3-6-12(11)16(15)13-7-4-8-14-17(13)20-19(23)21-18(14)22;21-17-11-6-8-13-15(16(11)19-18(22)20-17)14-10-4-2-1-3-9(10)5-7-12(14)23-13;1-2/h2-10H,1H3,(H2,20,21,22,23);1-8H,(H2,19,20,21,22);1-2H
InChIKeyYVZBOYHQFYMJNU-UHFFFAOYSA-N
MW686.77 g/mol
LogP7.51
Rot. Bonds2

About hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione

hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione (PubChem CID 162030663) has the molecular formula C37H26N4O6S2 and a molecular weight of 686.77 g/mol. Its IUPAC name is hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione.

Molecular Properties

Compound Namehydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione
PubChem CID162030663
Molecular FormulaC37H26N4O6S2
Molecular Weight686.77 g/mol
Exact Mass686.13
IUPAC Namehydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione
SMILESCSc1ccc2ccccc2c1-c1cccc2c(=O)[nH]c(=O)[nH]c12.O=c1[nH]c(=O)c2ccc3sc4ccc5ccccc5c4c3c2[nH]1.OO
InChIInChI=1S/C19H14N2O2S.C18H10N2O2S.H2O2/c1-24-15-10-9-11-5-2-3-6-12(11)16(15)13-7-4-8-14-17(13)20-19(23)21-18(14)22;21-17-11-6-8-13-15(16(11)19-18(22)20-17)14-10-4-2-1-3-9(10)5-7-12(14)23-13;1-2/h2-10H,1H3,(H2,20,21,22,23);1-8H,(H2,19,20,21,22);1-2H
InChIKeyYVZBOYHQFYMJNU-UHFFFAOYSA-N
XLogP7.51
TPSA171.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 57.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione?
The IUPAC name of hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione (CID 162030663) is hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione.
What is the SMILES notation for hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione?
The canonical SMILES for hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione is CSc1ccc2ccccc2c1-c1cccc2c(=O)[nH]c(=O)[nH]c12.O=c1[nH]c(=O)c2ccc3sc4ccc5ccccc5c4c3c2[nH]1.OO.
What is the InChIKey of hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione?
The InChIKey is YVZBOYHQFYMJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S.C18H10N2O2S.H2O2/c1-24-15-10-9-11-5-2-3-6-12(11)16(15)13-7-4-8-14-17(13)20-19(23)21-18(14)22;21-17-11-6-8-13-15(16(11)19-18(22)20-17)14-10-4-2-1-3-9(10)5-7-12(14)23-13;1-2/h2-10H,1H3,(H2,20,21,22,23);1-8H,(H2,19,20,21,22);1-2H.
What are the key properties of hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione?
hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione has a molecular weight of 686.77 g/mol, XLogP of 7.51, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione is sourced from PubChem (CID 162030663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).