4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C25H19BrN4O2S — CID 59767146

About 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 59767146) has the molecular formula C25H19BrN4O2S and a molecular weight of 519.42 g/mol. Its IUPAC name is 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

• Compound Name: 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
• PubChem CID: 59767146
• Molecular Formula: C25H19BrN4O2S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.04
• IUPAC Name: 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
• SMILES: COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(c4cccnc4)C(=S)N32)cc1
• InChI: InChI=1S/C25H19BrN4O2S/c1-32-17-7-4-14(5-8-17)23-22-19(18-11-15(26)6-9-20(18)28-22)12-21-24(31)29(25(33)30(21)23)16-3-2-10-27-13-16/h2-11,13,21,23,28H,12H2,1H3
• InChIKey: QYZZXFAGWXGFEL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The IUPAC name of 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 59767146) is 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

What is the SMILES notation for 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The canonical SMILES for 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(c4cccnc4)C(=S)N32)cc1.

What is the InChIKey of 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The InChIKey is QYZZXFAGWXGFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O2S/c1-32-17-7-4-14(5-8-17)23-22-19(18-11-15(26)6-9-20(18)28-22)12-21-24(31)29(25(33)30(21)23)16-3-2-10-27-13-16/h2-11,13,21,23,28H,12H2,1H3.

What are the key properties of 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 519.42 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 59767146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).