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

C19H18N4O2S2 — CID 117057062

IUPAC7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cccs1
InChIInChI=1S/C19H18N4O2S2/c1-3-7-15(24)22-13-9-5-4-8-12(13)16-17(25)20-19(26-2)21-23(16)18(22)14-10-6-11-27-14/h4-6,8-11,18H,3,7H2,1-2H3
InChIKeyQPXHTVCLVLWOMS-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.98
Rot. Bonds4

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

7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057062) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057062
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cccs1
InChIInChI=1S/C19H18N4O2S2/c1-3-7-15(24)22-13-9-5-4-8-12(13)16-17(25)20-19(26-2)21-23(16)18(22)14-10-6-11-27-14/h4-6,8-11,18H,3,7H2,1-2H3
InChIKeyQPXHTVCLVLWOMS-UHFFFAOYSA-N
XLogP2.98
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057204
6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056617
6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056998
3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057190
7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057630
6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056926
3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057164
(6R)-7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187927
7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939811
7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056481
7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058409
7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056064

Frequently Asked Questions

What is the IUPAC name of 7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057062) is 7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cccs1.
What is the InChIKey of 7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is QPXHTVCLVLWOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-3-7-15(24)22-13-9-5-4-8-12(13)16-17(25)20-19(26-2)21-23(16)18(22)14-10-6-11-27-14/h4-6,8-11,18H,3,7H2,1-2H3.
What are the key properties of 7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 398.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).