(6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C23H26N5O2S+ — CID 137187897

IUPAC(6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-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]2c1ccncc1
InChIInChI=1S/C23H25N5O2S/c1-3-4-5-8-15-31-23-25-21(30)20-18-9-6-7-10-19(18)27(16(2)29)22(28(20)26-23)17-11-13-24-14-12-17/h6-7,9-14,22H,3-5,8,15H2,1-2H3/p+1/t22-/m0/s1
InChIKeyCMKJNHZPFCGTCN-QFIPXVFZSA-O
MW436.56 g/mol
LogP3.71
Rot. Bonds7

About (6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137187897) has the molecular formula C23H26N5O2S+ and a molecular weight of 436.56 g/mol. Its IUPAC name is (6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137187897
Molecular FormulaC23H26N5O2S+
Molecular Weight436.56 g/mol
Exact Mass436.18
IUPAC Name(6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-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]2c1ccncc1
InChIInChI=1S/C23H25N5O2S/c1-3-4-5-8-15-31-23-25-21(30)20-18-9-6-7-10-19(18)27(16(2)29)22(28(20)26-23)17-11-13-24-14-12-17/h6-7,9-14,22H,3-5,8,15H2,1-2H3/p+1/t22-/m0/s1
InChIKeyCMKJNHZPFCGTCN-QFIPXVFZSA-O
XLogP3.71
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.71
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'}

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Related Compounds

(6S)-7-acetyl-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189462
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-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189036
(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
(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
(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
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940514
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
(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
methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate
CID 136940641
(6S)-7-acetyl-6-(5-chloro-2-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189541

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (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) is (6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-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]2c1ccncc1.
What is the InChIKey of (6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is CMKJNHZPFCGTCN-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H25N5O2S/c1-3-4-5-8-15-31-23-25-21(30)20-18-9-6-7-10-19(18)27(16(2)29)22(28(20)26-23)17-11-13-24-14-12-17/h6-7,9-14,22H,3-5,8,15H2,1-2H3/p+1/t22-/m0/s1.
What are the key properties of (6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 436.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137187897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).