[2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate

C24H24BrN4O5S+ — CID 137189591

About [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate

[2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate (PubChem CID 137189591) has the molecular formula C24H24BrN4O5S+ and a molecular weight of 560.45 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate.

Molecular Properties

• Compound Name: [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
• PubChem CID: 137189591
• Molecular Formula: C24H24BrN4O5S+
• Molecular Weight: 560.45 g/mol
• Exact Mass: 559.06
• IUPAC Name: [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
• SMILES: CCC(=O)Oc1c(Br)cc([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC
• InChI: InChI=1S/C24H23BrN4O5S/c1-5-18(30)28-16-10-8-7-9-14(16)20-22(32)26-24(35-4)27-29(20)23(28)13-11-15(25)21(17(12-13)33-3)34-19(31)6-2/h7-12,23H,5-6H2,1-4H3/p+1/t23-/m0/s1
• InChIKey: XSDMIQXGDQDVID-QHCPKHFHSA-O
• XLogP: 3.84
• TPSA: 105.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.45
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate?

The IUPAC name of [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate (CID 137189591) is [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate.

What is the SMILES notation for [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate?

The canonical SMILES for [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate is CCC(=O)Oc1c(Br)cc([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC.

What is the InChIKey of [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate?

The InChIKey is XSDMIQXGDQDVID-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H23BrN4O5S/c1-5-18(30)28-16-10-8-7-9-14(16)20-22(32)26-24(35-4)27-29(20)23(28)13-11-15(25)21(17(12-13)33-3)34-19(31)6-2/h7-12,23H,5-6H2,1-4H3/p+1/t23-/m0/s1.

What are the key properties of [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate?

[2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate has a molecular weight of 560.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate is sourced from PubChem (CID 137189591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).