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

C25H27N4O6S+ — CID 137189449

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

[2,6-dimethoxy-4-[(6R)-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 137189449) has the molecular formula C25H27N4O6S+ and a molecular weight of 511.58 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(6R)-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: [2,6-dimethoxy-4-[(6R)-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: 137189449
• Molecular Formula: C25H27N4O6S+
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.16
• IUPAC Name: [2,6-dimethoxy-4-[(6R)-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(OC)cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC
• InChI: InChI=1S/C25H26N4O6S/c1-6-19(30)28-16-11-9-8-10-15(16)21-23(32)26-25(36-5)27-29(21)24(28)14-12-17(33-3)22(18(13-14)34-4)35-20(31)7-2/h8-13,24H,6-7H2,1-5H3/p+1/t24-/m1/s1
• InChIKey: WADFQXCYRKGERB-XMMPIXPASA-O
• XLogP: 3.08
• TPSA: 114.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [2,6-dimethoxy-4-[(6R)-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 [2,6-dimethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate (CID 137189449) is [2,6-dimethoxy-4-[(6R)-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 [2,6-dimethoxy-4-[(6R)-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 [2,6-dimethoxy-4-[(6R)-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(OC)cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC.

What is the InChIKey of [2,6-dimethoxy-4-[(6R)-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 WADFQXCYRKGERB-XMMPIXPASA-O. The full InChI is InChI=1S/C25H26N4O6S/c1-6-19(30)28-16-11-9-8-10-15(16)21-23(32)26-25(36-5)27-29(21)24(28)14-12-17(33-3)22(18(13-14)34-4)35-20(31)7-2/h8-13,24H,6-7H2,1-5H3/p+1/t24-/m1/s1.

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

[2,6-dimethoxy-4-[(6R)-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 511.58 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethoxy-4-[(6R)-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 137189449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).