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

C24H21N4O3S+ — CID 137188359

IUPAC(6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)ccc1O
InChIInChI=1S/C24H20N4O3S/c1-31-20-13-16(11-12-19(20)29)22-25-18-10-6-5-9-17(18)21-23(30)26-24(27-28(21)22)32-14-15-7-3-2-4-8-15/h2-13,22H,14H2,1H3,(H2,26,27,29,30)/p+1/t22-/m0/s1
InChIKeySFOKHRVYDISYKW-QFIPXVFZSA-O
MW445.52 g/mol
LogP3.70
Rot. Bonds5

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

(6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188359) has the molecular formula C24H21N4O3S+ and a molecular weight of 445.52 g/mol. Its IUPAC name is (6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188359
Molecular FormulaC24H21N4O3S+
Molecular Weight445.52 g/mol
Exact Mass445.13
IUPAC Name(6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)ccc1O
InChIInChI=1S/C24H20N4O3S/c1-31-20-13-16(11-12-19(20)29)22-25-18-10-6-5-9-17(18)21-23(30)26-24(27-28(21)22)32-14-15-7-3-2-4-8-15/h2-13,22H,14H2,1H3,(H2,26,27,29,30)/p+1/t22-/m0/s1
InChIKeySFOKHRVYDISYKW-QFIPXVFZSA-O
XLogP3.70
TPSA91.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(6S)-3-butylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187764
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
(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)-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)-6-(3-ethoxy-4-hydroxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189354
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(3-ethoxy-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187849
(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
(6R)-10-bromo-6-(4-hydroxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189362
(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
(6S)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188366

Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (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) is (6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)ccc1O.
What is the InChIKey of (6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is SFOKHRVYDISYKW-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H20N4O3S/c1-31-20-13-16(11-12-19(20)29)22-25-18-10-6-5-9-17(18)21-23(30)26-24(27-28(21)22)32-14-15-7-3-2-4-8-15/h2-13,22H,14H2,1H3,(H2,26,27,29,30)/p+1/t22-/m0/s1.
What are the key properties of (6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 445.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).