7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C20H21N4O2S2+ — CID 136939457

IUPAC7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1sccc1C
InChIInChI=1S/C20H20N4O2S2/c1-4-10-28-20-21-18(26)16-14-7-5-6-8-15(14)23(13(3)25)19(24(16)22-20)17-12(2)9-11-27-17/h5-9,11,19H,4,10H2,1-3H3/p+1
InChIKeyBUFXXUVUMLWUBB-UHFFFAOYSA-O
MW413.55 g/mol
LogP3.51
Rot. Bonds4

About 7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939457) has the molecular formula C20H21N4O2S2+ and a molecular weight of 413.55 g/mol. Its IUPAC name is 7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136939457
Molecular FormulaC20H21N4O2S2+
Molecular Weight413.55 g/mol
Exact Mass413.11
IUPAC Name7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1sccc1C
InChIInChI=1S/C20H20N4O2S2/c1-4-10-28-20-21-18(26)16-14-7-5-6-8-15(14)23(13(3)25)19(24(16)22-20)17-12(2)9-11-27-17/h5-9,11,19H,4,10H2,1-3H3/p+1
InChIKeyBUFXXUVUMLWUBB-UHFFFAOYSA-O
XLogP3.51
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187817
(6R)-7-acetyl-3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188642
(6S)-7-acetyl-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189462
(6R)-7-acetyl-6-methyl-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188949
(6S)-7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187892
methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate
CID 136940641
(6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189216
7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939436
(6S)-7-acetyl-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188418
7-acetyl-3-butylsulfanyl-6-[4-(dimethylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939253
(6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187897
(6S)-7-acetyl-6-(2-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187931

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939457) is 7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1sccc1C.
What is the InChIKey of 7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is BUFXXUVUMLWUBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4O2S2/c1-4-10-28-20-21-18(26)16-14-7-5-6-8-15(14)23(13(3)25)19(24(16)22-20)17-12(2)9-11-27-17/h5-9,11,19H,4,10H2,1-3H3/p+1.
What are the key properties of 7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 413.55 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).