7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C22H24N4O2S2 — CID 117058191

IUPAC7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(C)s1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H24N4O2S2/c1-4-5-8-13-29-22-23-20(28)19-16-9-6-7-10-17(16)25(15(3)27)21(26(19)24-22)18-12-11-14(2)30-18/h6-7,9-12,21H,4-5,8,13H2,1-3H3
InChIKeyCKKAYUDUMDFOPF-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.07
Rot. Bonds6

About 7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117058191) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117058191
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(C)s1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H24N4O2S2/c1-4-5-8-13-29-22-23-20(28)19-16-9-6-7-10-17(16)25(15(3)27)21(26(19)24-22)18-12-11-14(2)30-18/h6-7,9-12,21H,4-5,8,13H2,1-3H3
InChIKeyCKKAYUDUMDFOPF-UHFFFAOYSA-N
XLogP4.07
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117058191) is 7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(C)s1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is CKKAYUDUMDFOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-4-5-8-13-29-22-23-20(28)19-16-9-6-7-10-17(16)25(15(3)27)21(26(19)24-22)18-12-11-14(2)30-18/h6-7,9-12,21H,4-5,8,13H2,1-3H3.
What are the key properties of 7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 440.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117058191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).