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

C18H17N4O2S2+ — CID 137188753

IUPAC(6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccsc1
InChIInChI=1S/C18H16N4O2S2/c1-3-14(23)21-13-7-5-4-6-12(13)15-16(24)19-18(25-2)20-22(15)17(21)11-8-9-26-10-11/h4-10,17H,3H2,1-2H3/p+1/t17-/m1/s1
InChIKeyKNSSZGSVSNTVDH-QGZVFWFLSA-O
MW385.49 g/mol
LogP2.81
Rot. Bonds3

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

(6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188753) has the molecular formula C18H17N4O2S2+ and a molecular weight of 385.49 g/mol. Its IUPAC name is (6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188753
Molecular FormulaC18H17N4O2S2+
Molecular Weight385.49 g/mol
Exact Mass385.08
IUPAC Name(6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccsc1
InChIInChI=1S/C18H16N4O2S2/c1-3-14(23)21-13-7-5-4-6-12(13)15-16(24)19-18(25-2)20-22(15)17(21)11-8-9-26-10-11/h4-10,17H,3H2,1-2H3/p+1/t17-/m1/s1
InChIKeyKNSSZGSVSNTVDH-QGZVFWFLSA-O
XLogP2.81
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

(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
6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940679
(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
6-(2-methylphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939911
(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188972
6-(2,3-dichlorophenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939878
(6S)-3-ethylsulfanyl-6-(4-methylsulfanylphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187920
6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940045
(6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188094
(6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189235

Frequently Asked Questions

What is the IUPAC name of (6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (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) is (6R)-3-methylsulfanyl-7-propanoyl-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 (6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccsc1.
What is the InChIKey of (6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is KNSSZGSVSNTVDH-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H16N4O2S2/c1-3-14(23)21-13-7-5-4-6-12(13)15-16(24)19-18(25-2)20-22(15)17(21)11-8-9-26-10-11/h4-10,17H,3H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 385.49 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).