5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H31BrN4O5S — CID 3578343

About 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3578343) has the molecular formula C27H31BrN4O5S and a molecular weight of 603.54 g/mol. Its IUPAC name is 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 3578343
• Molecular Formula: C27H31BrN4O5S
• Molecular Weight: 603.54 g/mol
• Exact Mass: 602.12
• IUPAC Name: 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1cc(CC2(CN3CC4CC(C3)c3cccc(=O)n3C4)C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1O
• InChI: InChI=1S/C27H31BrN4O5S/c1-4-37-21-10-16(9-19(28)23(21)34)11-27(24(35)29(2)26(38)30(3)25(27)36)15-31-12-17-8-18(14-31)20-6-5-7-22(33)32(20)13-17/h5-7,9-10,17-18,34H,4,8,11-15H2,1-3H3
• InChIKey: YOLQANLNDICHCO-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3578343) is 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(CC2(CN3CC4CC(C3)c3cccc(=O)n3C4)C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1O.

What is the InChIKey of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is YOLQANLNDICHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O5S/c1-4-37-21-10-16(9-19(28)23(21)34)11-27(24(35)29(2)26(38)30(3)25(27)36)15-31-12-17-8-18(14-31)20-6-5-7-22(33)32(20)13-17/h5-7,9-10,17-18,34H,4,8,11-15H2,1-3H3.

What are the key properties of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 603.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3578343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).