7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C20H20N4O2S2 — CID 117056064

IUPAC7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCSc1nc([O-])c2[n+](n1)C(c1ccsc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H20N4O2S2/c1-3-4-10-28-20-21-18(26)17-15-7-5-6-8-16(15)23(13(2)25)19(24(17)22-20)14-9-11-27-12-14/h5-9,11-12,19H,3-4,10H2,1-2H3
InChIKeyUEJYNEREHUUQET-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.37
Rot. Bonds5

About 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056064) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056064
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCSc1nc([O-])c2[n+](n1)C(c1ccsc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H20N4O2S2/c1-3-4-10-28-20-21-18(26)17-15-7-5-6-8-16(15)23(13(2)25)19(24(17)22-20)14-9-11-27-12-14/h5-9,11-12,19H,3-4,10H2,1-2H3
InChIKeyUEJYNEREHUUQET-UHFFFAOYSA-N
XLogP3.37
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.37
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'}

Analyze 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate with MolForge

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Launch Full Analysis

Related Compounds

7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057794
7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057316
7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058191
7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056775
7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056744
7-acetyl-3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056441
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057962
7-acetyl-3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056783
(6S)-3-butylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188656
7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939222
7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056161
7-acetyl-6-(4-acetyloxy-3-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117055508

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056064) is 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCCSc1nc([O-])c2[n+](n1)C(c1ccsc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is UEJYNEREHUUQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-3-4-10-28-20-21-18(26)17-15-7-5-6-8-16(15)23(13(2)25)19(24(17)22-20)14-9-11-27-12-14/h5-9,11-12,19H,3-4,10H2,1-2H3.
What are the key properties of 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 412.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).