6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C26H28BrN4O4S+ — CID 136940159

About 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940159) has the molecular formula C26H28BrN4O4S+ and a molecular weight of 572.51 g/mol. Its IUPAC name is 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 136940159
• Molecular Formula: C26H28BrN4O4S+
• Molecular Weight: 572.51 g/mol
• Exact Mass: 571.10
• IUPAC Name: 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: C=CCOc1c(Br)cc(C2N(C(=O)CCC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OCC
• InChI: InChI=1S/C26H27BrN4O4S/c1-5-10-21(32)30-19-12-9-8-11-17(19)22-24(33)28-26(36-4)29-31(22)25(30)16-14-18(27)23(35-13-6-2)20(15-16)34-7-3/h6,8-9,11-12,14-15,25H,2,5,7,10,13H2,1,3-4H3/p+1
• InChIKey: XIQVWZZBWROSDW-UHFFFAOYSA-O
• XLogP: 4.87
• TPSA: 88.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136940159) is 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is C=CCOc1c(Br)cc(C2N(C(=O)CCC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OCC.

What is the InChIKey of 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is XIQVWZZBWROSDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27BrN4O4S/c1-5-10-21(32)30-19-12-9-8-11-17(19)22-24(33)28-26(36-4)29-31(22)25(30)16-14-18(27)23(35-13-6-2)20(15-16)34-7-3/h6,8-9,11-12,14-15,25H,2,5,7,10,13H2,1,3-4H3/p+1.

What are the key properties of 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 572.51 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).