(6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C21H19Br2N4O3S+ — CID 137189286

About (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189286) has the molecular formula C21H19Br2N4O3S+ and a molecular weight of 567.28 g/mol. Its IUPAC name is (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137189286
• Molecular Formula: C21H19Br2N4O3S+
• Molecular Weight: 567.28 g/mol
• Exact Mass: 564.95
• IUPAC Name: (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)[C@@H]2c1cc(Br)ccc1OC
• InChI: InChI=1S/C21H18Br2N4O3S/c1-4-31-21-24-19(29)18-14-9-12(22)5-7-16(14)26(11(2)28)20(27(18)25-21)15-10-13(23)6-8-17(15)30-3/h5-10,20H,4H2,1-3H3/p+1/t20-/m0/s1
• InChIKey: SUCUTZCZCXCASM-FQEVSTJZSA-O
• XLogP: 4.28
• TPSA: 79.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.28
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189286) is (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)[C@@H]2c1cc(Br)ccc1OC.

What is the InChIKey of (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is SUCUTZCZCXCASM-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H18Br2N4O3S/c1-4-31-21-24-19(29)18-14-9-12(22)5-7-16(14)26(11(2)28)20(27(18)25-21)15-10-13(23)6-8-17(15)30-3/h5-10,20H,4H2,1-3H3/p+1/t20-/m0/s1.

What are the key properties of (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

(6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 567.28 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).