2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid

C25H20BrN4O4S+ — CID 137188441

IUPAC2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1[C@H]1Nc2ccccc2-c2c(=O)[nH]c(SCc3ccccc3)n[n+]21
InChIInChI=1S/C25H19BrN4O4S/c26-16-10-11-20(34-13-21(31)32)18(12-16)23-27-19-9-5-4-8-17(19)22-24(33)28-25(29-30(22)23)35-14-15-6-2-1-3-7-15/h1-12,23H,13-14H2,(H2,28,29,31,32,33)/p+1/t23-/m0/s1
InChIKeyUHTFGXJZTNNTDY-QHCPKHFHSA-O
MW552.43 g/mol
LogP4.22
Rot. Bonds7

About 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid

2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid (PubChem CID 137188441) has the molecular formula C25H20BrN4O4S+ and a molecular weight of 552.43 g/mol. Its IUPAC name is 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid
PubChem CID137188441
Molecular FormulaC25H20BrN4O4S+
Molecular Weight552.43 g/mol
Exact Mass551.04
IUPAC Name2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1[C@H]1Nc2ccccc2-c2c(=O)[nH]c(SCc3ccccc3)n[n+]21
InChIInChI=1S/C25H19BrN4O4S/c26-16-10-11-20(34-13-21(31)32)18(12-16)23-27-19-9-5-4-8-17(19)22-24(33)28-25(29-30(22)23)35-14-15-6-2-1-3-7-15/h1-12,23H,13-14H2,(H2,28,29,31,32,33)/p+1/t23-/m0/s1
InChIKeyUHTFGXJZTNNTDY-QHCPKHFHSA-O
XLogP4.22
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid with MolForge

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Related Compounds

2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
CID 137188462
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
2-[2-[(6R)-10-bromo-3-ethylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
CID 137189310
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
(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
(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
(6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 135874328
2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid
CID 137188684
(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
(6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188410
2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
CID 137187728

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid?
The IUPAC name of 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid (CID 137188441) is 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1[C@H]1Nc2ccccc2-c2c(=O)[nH]c(SCc3ccccc3)n[n+]21.
What is the InChIKey of 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid?
The InChIKey is UHTFGXJZTNNTDY-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H19BrN4O4S/c26-16-10-11-20(34-13-21(31)32)18(12-16)23-27-19-9-5-4-8-17(19)22-24(33)28-25(29-30(22)23)35-14-15-6-2-1-3-7-15/h1-12,23H,13-14H2,(H2,28,29,31,32,33)/p+1/t23-/m0/s1.
What are the key properties of 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid?
2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid has a molecular weight of 552.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid is sourced from PubChem (CID 137188441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).