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

C21H19Cl2N4O2S+ — CID 137189239

IUPAC(6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H18Cl2N4O2S/c1-3-7-16(28)26-15-11-5-4-8-12(15)18-19(29)24-21(30-2)25-27(18)20(26)13-9-6-10-14(22)17(13)23/h4-6,8-11,20H,3,7H2,1-2H3/p+1/t20-/m1/s1
InChIKeyRTGFFSANKANIRQ-HXUWFJFHSA-O
MW462.38 g/mol
LogP4.45
Rot. Bonds4

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

(6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189239) has the molecular formula C21H19Cl2N4O2S+ and a molecular weight of 462.38 g/mol. Its IUPAC name is (6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189239
Molecular FormulaC21H19Cl2N4O2S+
Molecular Weight462.38 g/mol
Exact Mass461.06
IUPAC Name(6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H18Cl2N4O2S/c1-3-7-16(28)26-15-11-5-4-8-12(15)18-19(29)24-21(30-2)25-27(18)20(26)13-9-6-10-14(22)17(13)23/h4-6,8-11,20H,3,7H2,1-2H3/p+1/t20-/m1/s1
InChIKeyRTGFFSANKANIRQ-HXUWFJFHSA-O
XLogP4.45
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(6R)-7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187927
(6R)-6-(3-bromophenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188751
7-butanoyl-6-(furan-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939822
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
(6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189027
(6S)-6-(2-ethoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189680
(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
(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
(6R)-7-benzoyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188412
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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189239) is (6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of (6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is RTGFFSANKANIRQ-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H18Cl2N4O2S/c1-3-7-16(28)26-15-11-5-4-8-12(15)18-19(29)24-21(30-2)25-27(18)20(26)13-9-6-10-14(22)17(13)23/h4-6,8-11,20H,3,7H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of (6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 462.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-butanoyl-6-(2,3-dichlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).