(6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C31H35N4O2S+ — CID 137188035

IUPAC(6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCC(C)(C)c1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H34N4O2S/c1-30(2,3)22-16-20(17-23(26(22)36)31(4,5)6)27-32-24-15-11-10-14-21(24)25-28(37)33-29(34-35(25)27)38-18-19-12-8-7-9-13-19/h7-17,27H,18H2,1-6H3,(H2,33,34,36,37)/p+1/t27-/m0/s1
InChIKeyLTOUORPRSBQJGA-MHZLTWQESA-O
MW527.71 g/mol
LogP6.29
Rot. Bonds4

About (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188035) has the molecular formula C31H35N4O2S+ and a molecular weight of 527.71 g/mol. Its IUPAC name is (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188035
Molecular FormulaC31H35N4O2S+
Molecular Weight527.71 g/mol
Exact Mass527.25
IUPAC Name(6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCC(C)(C)c1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H34N4O2S/c1-30(2,3)22-16-20(17-23(26(22)36)31(4,5)6)27-32-24-15-11-10-14-21(24)25-28(37)33-29(34-35(25)27)38-18-19-12-8-7-9-13-19/h7-17,27H,18H2,1-6H3,(H2,33,34,36,37)/p+1/t27-/m0/s1
InChIKeyLTOUORPRSBQJGA-MHZLTWQESA-O
XLogP6.29
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

(6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189651
(6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188359
(6R)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188358
(6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188204
(6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 135874328
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187886
2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid
CID 137188446
(6R)-3-benzylsulfanyl-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187776
(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188769
(6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187861
(6S)-3-hexylsulfanyl-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188466
(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188021

Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188035) is (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CC(C)(C)c1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc(C(C)(C)C)c1O.
What is the InChIKey of (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is LTOUORPRSBQJGA-MHZLTWQESA-O. The full InChI is InChI=1S/C31H34N4O2S/c1-30(2,3)22-16-20(17-23(26(22)36)31(4,5)6)27-32-24-15-11-10-14-21(24)25-28(37)33-29(34-35(25)27)38-18-19-12-8-7-9-13-19/h7-17,27H,18H2,1-6H3,(H2,33,34,36,37)/p+1/t27-/m0/s1.
What are the key properties of (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 527.71 g/mol, XLogP of 6.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).