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

C19H19N4O3S+ — CID 137188021

IUPAC(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1
InChIInChI=1S/C19H18N4O3S/c1-3-27-19-21-18(25)16-12-6-4-5-7-13(12)20-17(23(16)22-19)11-8-9-14(24)15(10-11)26-2/h4-10,17H,3H2,1-2H3,(H2,21,22,24,25)/p+1/t17-/m1/s1
InChIKeyKLLHECKGTPVZAA-QGZVFWFLSA-O
MW383.45 g/mol
LogP2.52
Rot. Bonds4

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

(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188021) has the molecular formula C19H19N4O3S+ and a molecular weight of 383.45 g/mol. Its IUPAC name is (6R)-3-ethylsulfanyl-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(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188021
Molecular FormulaC19H19N4O3S+
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC Name(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1
InChIInChI=1S/C19H18N4O3S/c1-3-27-19-21-18(25)16-12-6-4-5-7-13(12)20-17(23(16)22-19)11-8-9-14(24)15(10-11)26-2/h4-10,17H,3H2,1-2H3,(H2,21,22,24,25)/p+1/t17-/m1/s1
InChIKeyKLLHECKGTPVZAA-QGZVFWFLSA-O
XLogP2.52
TPSA91.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-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)-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
(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-(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
(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)-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
(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
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-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187694
(6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 135890195
(6R)-10-bromo-6-(3-bromo-4-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189179

Frequently Asked Questions

What is the IUPAC name of (6R)-3-ethylsulfanyl-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 (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) is (6R)-3-ethylsulfanyl-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 (6R)-3-ethylsulfanyl-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 (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1.
What is the InChIKey of (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is KLLHECKGTPVZAA-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H18N4O3S/c1-3-27-19-21-18(25)16-12-6-4-5-7-13(12)20-17(23(16)22-19)11-8-9-14(24)15(10-11)26-2/h4-10,17H,3H2,1-2H3,(H2,21,22,24,25)/p+1/t17-/m1/s1.
What are the key properties of (6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-3-ethylsulfanyl-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 383.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-ethylsulfanyl-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 137188021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).