(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

C23H27N4O2S2+ — CID 137188642

IUPAC(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
SMILESCCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1sccc1C
InChIInChI=1S/C23H26N4O2S2/c1-4-5-6-9-13-31-23-24-21(29)19-17-10-7-8-11-18(17)26(16(3)28)22(27(19)25-23)20-15(2)12-14-30-20/h7-8,10-12,14,22H,4-6,9,13H2,1-3H3/p+1/t22-/m1/s1
InChIKeyJGDDLJRLNQKCOM-JOCHJYFZSA-O
MW455.63 g/mol
LogP4.68
Rot. Bonds7

About (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

(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 (PubChem CID 137188642) has the molecular formula C23H27N4O2S2+ and a molecular weight of 455.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137188642
Molecular FormulaC23H27N4O2S2+
Molecular Weight455.63 g/mol
Exact Mass455.16
IUPAC Name(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
SMILESCCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1sccc1C
InChIInChI=1S/C23H26N4O2S2/c1-4-5-6-9-13-31-23-24-21(29)19-17-10-7-8-11-18(17)26(16(3)28)22(27(19)25-23)20-15(2)12-14-30-20/h7-8,10-12,14,22H,4-6,9,13H2,1-3H3/p+1/t22-/m1/s1
InChIKeyJGDDLJRLNQKCOM-JOCHJYFZSA-O
XLogP4.68
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(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
7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940083
(6S)-7-acetyl-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188899
(6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189036
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-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-6-(2,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940773
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940514

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1sccc1C.
What is the InChIKey of (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?
The InChIKey is JGDDLJRLNQKCOM-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H26N4O2S2/c1-4-5-6-9-13-31-23-24-21(29)19-17-10-7-8-11-18(17)26(16(3)28)22(27(19)25-23)20-15(2)12-14-30-20/h7-8,10-12,14,22H,4-6,9,13H2,1-3H3/p+1/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.63 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137188642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).