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

C28H24BrFN4O3S — CID 137235892

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

(6S)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235892) has the molecular formula C28H24BrFN4O3S and a molecular weight of 595.49 g/mol. Its IUPAC name is (6S)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: (6S)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 137235892
• Molecular Formula: C28H24BrFN4O3S
• Molecular Weight: 595.49 g/mol
• Exact Mass: 594.07
• IUPAC Name: (6S)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: C=CCOc1c(Br)cc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OCC
• InChI: InChI=1S/C28H24BrFN4O3S/c1-3-13-37-25-20(29)14-18(15-23(25)36-4-2)26-31-22-12-8-6-10-19(22)24-27(35)32-28(33-34(24)26)38-16-17-9-5-7-11-21(17)30/h3,5-12,14-15,26H,1,4,13,16H2,2H3,(H,32,33,35)/t26-/m0/s1
• InChIKey: LMXBXCHWAJJEJO-SANMLTNESA-N
• XLogP: 4.63
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.49
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235892) is (6S)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

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

The canonical SMILES for (6S)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCOc1c(Br)cc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OCC.

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

The InChIKey is LMXBXCHWAJJEJO-SANMLTNESA-N. The full InChI is InChI=1S/C28H24BrFN4O3S/c1-3-13-37-25-20(29)14-18(15-23(25)36-4-2)26-31-22-12-8-6-10-19(22)24-27(35)32-28(33-34(24)26)38-16-17-9-5-7-11-21(17)30/h3,5-12,14-15,26H,1,4,13,16H2,2H3,(H,32,33,35)/t26-/m0/s1.

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

(6S)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 595.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).