[5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate

C18H11F3N2O5S2 — CID 58837088

IUPAC[5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-n2ccc3c(sc4nccc(OS(=O)(=O)C(F)(F)F)c43)c2=O)cc1
InChIInChI=1S/C18H11F3N2O5S2/c1-27-11-4-2-10(3-5-11)23-9-7-12-14-13(28-30(25,26)18(19,20)21)6-8-22-16(14)29-15(12)17(23)24/h2-9H,1H3
InChIKeyZQCHDWOCDFDOTM-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.84
Rot. Bonds4

About [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate

[5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate (PubChem CID 58837088) has the molecular formula C18H11F3N2O5S2 and a molecular weight of 456.42 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
PubChem CID58837088
Molecular FormulaC18H11F3N2O5S2
Molecular Weight456.42 g/mol
Exact Mass456.01
IUPAC Name[5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-n2ccc3c(sc4nccc(OS(=O)(=O)C(F)(F)F)c43)c2=O)cc1
InChIInChI=1S/C18H11F3N2O5S2/c1-27-11-4-2-10(3-5-11)23-9-7-12-14-13(28-30(25,26)18(19,20)21)6-8-22-16(14)29-15(12)17(23)24/h2-9H,1H3
InChIKeyZQCHDWOCDFDOTM-UHFFFAOYSA-N
XLogP3.84
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
CID 58837075
5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 58837085
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
[2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate
CID 142798954
[5-(4-methylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfinate
CID 143159718
12-bromo-13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23657242
[4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate
CID 175780409
ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate
CID 167513567
[2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate
CID 59187052
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate
CID 20817813
methyl 11-(4-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505200

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate (CID 58837088) is [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate is COc1ccc(-n2ccc3c(sc4nccc(OS(=O)(=O)C(F)(F)F)c43)c2=O)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate?
The InChIKey is ZQCHDWOCDFDOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O5S2/c1-27-11-4-2-10(3-5-11)23-9-7-12-14-13(28-30(25,26)18(19,20)21)6-8-22-16(14)29-15(12)17(23)24/h2-9H,1H3.
What are the key properties of [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate?
[5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate has a molecular weight of 456.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58837088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).