(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

C18H16IN4O3S+ — CID 137188366

IUPAC(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
SMILESCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(I)c1O
InChIInChI=1S/C18H15IN4O3S/c1-26-13-8-9(7-11(19)15(13)24)16-20-12-6-4-3-5-10(12)14-17(25)21-18(27-2)22-23(14)16/h3-8,16H,1-2H3,(H2,21,22,24,25)/p+1/t16-/m0/s1
InChIKeySNKCIFMAAUPKSY-INIZCTEOSA-O
MW495.32 g/mol
LogP2.74
Rot. Bonds3

About (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

(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 (PubChem CID 137188366) has the molecular formula C18H16IN4O3S+ and a molecular weight of 495.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137188366
Molecular FormulaC18H16IN4O3S+
Molecular Weight495.32 g/mol
Exact Mass495.00
IUPAC Name(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
SMILESCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(I)c1O
InChIInChI=1S/C18H15IN4O3S/c1-26-13-8-9(7-11(19)15(13)24)16-20-12-6-4-3-5-10(12)14-17(25)21-18(27-2)22-23(14)16/h3-8,16H,1-2H3,(H2,21,22,24,25)/p+1/t16-/m0/s1
InChIKeySNKCIFMAAUPKSY-INIZCTEOSA-O
XLogP2.74
TPSA91.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187703
(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-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 135890200
(6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187684
(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-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)-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
(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
2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
CID 137187693
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(I)c1O.
What is the InChIKey of (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?
The InChIKey is SNKCIFMAAUPKSY-INIZCTEOSA-O. The full InChI is InChI=1S/C18H15IN4O3S/c1-26-13-8-9(7-11(19)15(13)24)16-20-12-6-4-3-5-10(12)14-17(25)21-18(27-2)22-23(14)16/h3-8,16H,1-2H3,(H2,21,22,24,25)/p+1/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137188366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).