(6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C19H19N4O3S+ — CID 137188094

About (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188094) has the molecular formula C19H19N4O3S+ and a molecular weight of 383.45 g/mol. Its IUPAC name is (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137188094
• Molecular Formula: C19H19N4O3S+
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.12
• IUPAC Name: (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(C)o1
• InChI: InChI=1S/C19H18N4O3S/c1-4-15(24)22-13-8-6-5-7-12(13)16-17(25)20-19(27-3)21-23(16)18(22)14-10-9-11(2)26-14/h5-10,18H,4H2,1-3H3/p+1/t18-/m1/s1
• InChIKey: FHVRVKGUJCVGCX-GOSISDBHSA-O
• XLogP: 2.65
• TPSA: 83.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	2.65
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 (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188094) is (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(C)o1.

What is the InChIKey of (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is FHVRVKGUJCVGCX-GOSISDBHSA-O. The full InChI is InChI=1S/C19H18N4O3S/c1-4-15(24)22-13-8-6-5-7-12(13)16-17(25)20-19(27-3)21-23(16)18(22)14-10-9-11(2)26-14/h5-10,18H,4H2,1-3H3/p+1/t18-/m1/s1.

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

(6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 383.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).