7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C17H15N4O2S2+ — CID 136939222

IUPAC7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccsc1
InChIInChI=1S/C17H14N4O2S2/c1-10(22)20-13-6-4-3-5-12(13)14-15(23)18-17(24-2)19-21(14)16(20)11-7-8-25-9-11/h3-9,16H,1-2H3/p+1
InChIKeyHCPGTGBZJCYHKM-UHFFFAOYSA-O
MW371.47 g/mol
LogP2.42
Rot. Bonds2

About 7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939222) has the molecular formula C17H15N4O2S2+ and a molecular weight of 371.47 g/mol. Its IUPAC name is 7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136939222
Molecular FormulaC17H15N4O2S2+
Molecular Weight371.47 g/mol
Exact Mass371.06
IUPAC Name7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccsc1
InChIInChI=1S/C17H14N4O2S2/c1-10(22)20-13-6-4-3-5-12(13)14-15(23)18-17(24-2)19-21(14)16(20)11-7-8-25-9-11/h3-9,16H,1-2H3/p+1
InChIKeyHCPGTGBZJCYHKM-UHFFFAOYSA-O
XLogP2.42
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.42
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)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188753
(6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188044
7-acetyl-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939190
(6S)-7-acetyl-6-(4-chlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188327
(6R)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188045
(6R)-7-acetyl-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187851
7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939215
(6R)-7-acetyl-3-methylsulfanyl-6-(4-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188868
7-acetyl-3-methylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940124
7-acetyl-6-(furan-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940246
(6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188065
(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

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 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) is 7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccsc1.
What is the InChIKey of 7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is HCPGTGBZJCYHKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N4O2S2/c1-10(22)20-13-6-4-3-5-12(13)14-15(23)18-17(24-2)19-21(14)16(20)11-7-8-25-9-11/h3-9,16H,1-2H3/p+1.
What are the key properties of 7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 371.47 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).