5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate

C73H57F6N9O16S6 — CID 160550347

About 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate

5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate (PubChem CID 160550347) has the molecular formula C73H57F6N9O16S6 and a molecular weight of 1622.70 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate
• PubChem CID: 160550347
• Molecular Formula: C73H57F6N9O16S6
• Molecular Weight: 1622.70 g/mol
• Exact Mass: 1621.22
• IUPAC Name: 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate
• SMILES: C.C.COCCNc1ccnc2sc3c(=O)n(-c4ccc(O)cc4)ccc3c12.COc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)cc1.O=c1c2sc3nccc(OS(=O)(=O)C(F)(F)F)c3c2ccn1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=c1cc[nH]c2sc3c(=O)n(-c4ccc(O)cc4)ccc3c12
• InChI: InChI=1S/C19H17N3O3S.C18H8F6N2O7S3.C18H14N2O3S.C16H10N2O3S.2CH4/c1-25-11-9-20-15-6-8-21-18-16(15)14-7-10-22(19(24)17(14)26-18)12-2-4-13(23)5-3-12;19-17(20,21)35(28,29)32-10-3-1-9(2-4-10)26-8-6-11-13-12(33-36(30,31)18(22,23)24)5-7-25-15(13)34-14(11)16(26)27;1-22-12-5-3-11(4-6-12)20-10-8-13-15-14(23-2)7-9-19-17(15)24-16(13)18(20)21;19-10-3-1-9(2-4-10)18-8-6-11-13-12(20)5-7-17-15(13)22-14(11)16(18)21;;/h2-8,10,23H,9,11H2,1H3,(H,20,21);1-8H;3-10H,1-2H3;1-8,19H,(H,17,20);2*1H4
• InChIKey: QXZDYRCNTKDMSD-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 326.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.70
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate?

The IUPAC name of 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate (CID 160550347) is 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate is C.C.COCCNc1ccnc2sc3c(=O)n(-c4ccc(O)cc4)ccc3c12.COc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)cc1.O=c1c2sc3nccc(OS(=O)(=O)C(F)(F)F)c3c2ccn1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=c1cc[nH]c2sc3c(=O)n(-c4ccc(O)cc4)ccc3c12.

What is the InChIKey of 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate?

The InChIKey is QXZDYRCNTKDMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S.C18H8F6N2O7S3.C18H14N2O3S.C16H10N2O3S.2CH4/c1-25-11-9-20-15-6-8-21-18-16(15)14-7-10-22(19(24)17(14)26-18)12-2-4-13(23)5-3-12;19-17(20,21)35(28,29)32-10-3-1-9(2-4-10)26-8-6-11-13-12(33-36(30,31)18(22,23)24)5-7-25-15(13)34-14(11)16(26)27;1-22-12-5-3-11(4-6-12)20-10-8-13-15-14(23-2)7-9-19-17(15)24-16(13)18(20)21;19-10-3-1-9(2-4-10)18-8-6-11-13-12(20)5-7-17-15(13)22-14(11)16(18)21;;/h2-8,10,23H,9,11H2,1H3,(H,20,21);1-8H;3-10H,1-2H3;1-8,19H,(H,17,20);2*1H4.

What are the key properties of 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate?

5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 1622.70 g/mol, XLogP of 14.91, 14 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-hydroxyphenyl)-13-(2-methoxyethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;5-(4-hydroxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione;methane;13-methoxy-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;[4-[6-oxo-13-(trifluoromethylsulfonyloxy)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 160550347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).