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

C21H21N4O2S2+ — CID 137187903

IUPAC(6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(C)s1
InChIInChI=1S/C21H20N4O2S2/c1-4-12-28-21-22-19(27)18-14-8-6-7-9-15(14)24(17(26)5-2)20(25(18)23-21)16-11-10-13(3)29-16/h4,6-11,20H,1,5,12H2,2-3H3/p+1/t20-/m1/s1
InChIKeyCPBFTZPABZRTKL-HXUWFJFHSA-O
MW425.56 g/mol
LogP3.68
Rot. Bonds5

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

(6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137187903) has the molecular formula C21H21N4O2S2+ and a molecular weight of 425.56 g/mol. Its IUPAC name is (6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137187903
Molecular FormulaC21H21N4O2S2+
Molecular Weight425.56 g/mol
Exact Mass425.11
IUPAC Name(6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(C)s1
InChIInChI=1S/C21H20N4O2S2/c1-4-12-28-21-22-19(27)18-14-8-6-7-9-15(14)24(17(26)5-2)20(25(18)23-21)16-11-10-13(3)29-16/h4,6-11,20H,1,5,12H2,2-3H3/p+1/t20-/m1/s1
InChIKeyCPBFTZPABZRTKL-HXUWFJFHSA-O
XLogP3.68
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189467
(6S)-7-acetyl-3-prop-2-enylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189137
(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
7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939904
(6S)-7-acetyl-3-prop-2-enylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188133
7-acetyl-6-[4-(dimethylamino)phenyl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939500
(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
(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
3-ethylsulfanyl-6-methyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940055
6-(2-methylphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939911
7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057408
(6R)-7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187796

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137187903) is (6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(C)s1.
What is the InChIKey of (6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is CPBFTZPABZRTKL-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H20N4O2S2/c1-4-12-28-21-22-19(27)18-14-8-6-7-9-15(14)24(17(26)5-2)20(25(18)23-21)16-11-10-13(3)29-16/h4,6-11,20H,1,5,12H2,2-3H3/p+1/t20-/m1/s1.
What are the key properties of (6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 425.56 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137187903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).