(6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C20H21N4O2S2+ — CID 137187817

About (6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137187817) has the molecular formula C20H21N4O2S2+ and a molecular weight of 413.55 g/mol. Its IUPAC name is (6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137187817
• Molecular Formula: C20H21N4O2S2+
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.11
• IUPAC Name: (6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1sccc1C
• InChI: InChI=1S/C20H20N4O2S2/c1-4-10-28-20-21-18(26)16-14-7-5-6-8-15(14)23(13(3)25)19(24(16)22-20)17-12(2)9-11-27-17/h5-9,11,19H,4,10H2,1-3H3/p+1/t19-/m1/s1
• InChIKey: BUFXXUVUMLWUBB-LJQANCHMSA-O
• XLogP: 3.51
• TPSA: 69.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	3.51
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)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137187817) is (6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

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

The canonical SMILES for (6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1sccc1C.

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

The InChIKey is BUFXXUVUMLWUBB-LJQANCHMSA-O. The full InChI is InChI=1S/C20H20N4O2S2/c1-4-10-28-20-21-18(26)16-14-7-5-6-8-15(14)23(13(3)25)19(24(16)22-20)17-12(2)9-11-27-17/h5-9,11,19H,4,10H2,1-3H3/p+1/t19-/m1/s1.

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

(6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 413.55 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137187817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).