7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

C81H61Br2Cl2FN18O13S4 — CID 159738324

About 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (PubChem CID 159738324) has the molecular formula C81H61Br2Cl2FN18O13S4 and a molecular weight of 1872.47 g/mol. Its IUPAC name is 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.

Molecular Properties

• Compound Name: 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
• PubChem CID: 159738324
• Molecular Formula: C81H61Br2Cl2FN18O13S4
• Molecular Weight: 1872.47 g/mol
• Exact Mass: 1868.13
• IUPAC Name: 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
• SMILES: CCOC(=O)c1sc2ncnc3c2c1NC(=O)N3c1cc(Br)ccc1C.CCOC(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(C)c(Br)c1.CCOC(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccc(F)cc2)cc1.O=C(Nc1ccc(CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H20Cl2N6O3S.C22H15FN4O4S.2C17H13BrN4O3S/c26-16-2-1-3-17(27)20(16)33-22-18-19(31-25(33)35)21(37-24(18)29-13-28-22)23(34)30-15-6-4-14(5-7-15)12-32-8-10-36-11-9-32;1-2-30-21(28)18-17-16-19(24-11-25-20(16)32-18)27(22(29)26-17)13-5-9-15(10-6-13)31-14-7-3-12(23)4-8-14;1-3-25-16(23)13-12-11-14(19-7-20-15(11)26-13)22(17(24)21-12)9-5-4-8(2)10(18)6-9;1-3-25-16(23)13-12-11-14(19-7-20-15(11)26-13)22(17(24)21-12)10-6-9(18)5-4-8(10)2/h1-7,13H,8-12H2,(H,30,34)(H,31,35);3-11H,2H2,1H3,(H,26,29);2*4-7H,3H2,1-2H3,(H,21,24)
• InChIKey: NCCUZOKZCQEDBO-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 362.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1872.47
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?

The IUPAC name of 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (CID 159738324) is 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.

What is the SMILES notation for 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?

The canonical SMILES for 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is CCOC(=O)c1sc2ncnc3c2c1NC(=O)N3c1cc(Br)ccc1C.CCOC(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(C)c(Br)c1.CCOC(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccc(F)cc2)cc1.O=C(Nc1ccc(CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1c(Cl)cccc1Cl.

What is the InChIKey of 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?

The InChIKey is NCCUZOKZCQEDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N6O3S.C22H15FN4O4S.2C17H13BrN4O3S/c26-16-2-1-3-17(27)20(16)33-22-18-19(31-25(33)35)21(37-24(18)29-13-28-22)23(34)30-15-6-4-14(5-7-15)12-32-8-10-36-11-9-32;1-2-30-21(28)18-17-16-19(24-11-25-20(16)32-18)27(22(29)26-17)13-5-9-15(10-6-13)31-14-7-3-12(23)4-8-14;1-3-25-16(23)13-12-11-14(19-7-20-15(11)26-13)22(17(24)21-12)9-5-4-8(2)10(18)6-9;1-3-25-16(23)13-12-11-14(19-7-20-15(11)26-13)22(17(24)21-12)10-6-9(18)5-4-8(10)2/h1-7,13H,8-12H2,(H,30,34)(H,31,35);3-11H,2H2,1H3,(H,26,29);2*4-7H,3H2,1-2H3,(H,21,24).

What are the key properties of 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?

7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate has a molecular weight of 1872.47 g/mol, XLogP of 20.49, 16 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,6-dichlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;ethyl 7-(3-bromo-4-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;ethyl 7-[4-(4-fluorophenoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is sourced from PubChem (CID 159738324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).