(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

C22H25N4O2S2+ — CID 137187892

IUPAC(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
SMILESCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)s1
InChIInChI=1S/C22H24N4O2S2/c1-4-5-8-13-29-22-23-20(28)19-16-9-6-7-10-17(16)25(15(3)27)21(26(19)24-22)18-12-11-14(2)30-18/h6-7,9-12,21H,4-5,8,13H2,1-3H3/p+1/t21-/m0/s1
InChIKeyCKKAYUDUMDFOPF-NRFANRHFSA-O
MW441.60 g/mol
LogP4.29
Rot. Bonds6

About (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

(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 (PubChem CID 137187892) has the molecular formula C22H25N4O2S2+ and a molecular weight of 441.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137187892
Molecular FormulaC22H25N4O2S2+
Molecular Weight441.60 g/mol
Exact Mass441.14
IUPAC Name(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
SMILESCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)s1
InChIInChI=1S/C22H24N4O2S2/c1-4-5-8-13-29-22-23-20(28)19-16-9-6-7-10-17(16)25(15(3)27)21(26(19)24-22)18-12-11-14(2)30-18/h6-7,9-12,21H,4-5,8,13H2,1-3H3/p+1/t21-/m0/s1
InChIKeyCKKAYUDUMDFOPF-NRFANRHFSA-O
XLogP4.29
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.29
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 (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 with MolForge

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Related Compounds

(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
(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-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058191
(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-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940083
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
(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
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-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189195

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)s1.
What is the InChIKey of (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?
The InChIKey is CKKAYUDUMDFOPF-NRFANRHFSA-O. The full InChI is InChI=1S/C22H24N4O2S2/c1-4-5-8-13-29-22-23-20(28)19-16-9-6-7-10-17(16)25(15(3)27)21(26(19)24-22)18-12-11-14(2)30-18/h6-7,9-12,21H,4-5,8,13H2,1-3H3/p+1/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.60 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137187892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).