3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C25H21N5O5S — CID 117057184

About 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057184) has the molecular formula C25H21N5O5S and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

• Compound Name: 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
• PubChem CID: 117057184
• Molecular Formula: C25H21N5O5S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.13
• IUPAC Name: 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
• SMILES: CCSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)N(C(=O)CC)c1ccccc1-2
• InChI: InChI=1S/C25H21N5O5S/c1-3-21(31)28-18-8-6-5-7-17(18)22-23(32)26-25(36-4-2)27-29(22)24(28)20-14-13-19(35-20)15-9-11-16(12-10-15)30(33)34/h5-14,24H,3-4H2,1-2H3
• InChIKey: MFBBLFSJMPILPW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 129.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

The IUPAC name of 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057184) is 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

What is the SMILES notation for 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

The canonical SMILES for 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)N(C(=O)CC)c1ccccc1-2.

What is the InChIKey of 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

The InChIKey is MFBBLFSJMPILPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5S/c1-3-21(31)28-18-8-6-5-7-17(18)22-23(32)26-25(36-4-2)27-29(22)24(28)20-14-13-19(35-20)15-9-11-16(12-10-15)30(33)34/h5-14,24H,3-4H2,1-2H3.

What are the key properties of 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 503.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).