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

C23H18ClN4O3S+ — CID 137189208

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

(6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189208) has the molecular formula C23H18ClN4O3S+ and a molecular weight of 465.94 g/mol. Its IUPAC name is (6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137189208
• Molecular Formula: C23H18ClN4O3S+
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.08
• IUPAC Name: (6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C23H17ClN4O3S/c1-13(29)27-17-6-4-3-5-16(17)20-21(30)25-23(32-2)26-28(20)22(27)19-12-11-18(31-19)14-7-9-15(24)10-8-14/h3-12,22H,1-2H3/p+1/t22-/m1/s1
• InChIKey: RGRXFDUDBMVFHR-JOCHJYFZSA-O
• XLogP: 4.27
• TPSA: 83.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	4.27
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-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189208) is (6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-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-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccc(Cl)cc2)o1.

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

The InChIKey is RGRXFDUDBMVFHR-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H17ClN4O3S/c1-13(29)27-17-6-4-3-5-16(17)20-21(30)25-23(32-2)26-28(20)22(27)19-12-11-18(31-19)14-7-9-15(24)10-8-14/h3-12,22H,1-2H3/p+1/t22-/m1/s1.

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

(6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 465.94 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).