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

C24H27N4O4S+ — CID 137188119

IUPAC2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
SMILESCCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C24H26N4O4S/c1-2-3-4-7-14-33-24-26-23(31)21-18-8-5-6-9-19(18)25-22(28(21)27-24)16-10-12-17(13-11-16)32-15-20(29)30/h5-6,8-13,22H,2-4,7,14-15H2,1H3,(H2,26,27,29,30,31)/p+1/t22-/m0/s1
InChIKeyNPVNOPZQCSBVJR-QFIPXVFZSA-O
MW467.57 g/mol
LogP3.83
Rot. Bonds10

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

2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid (PubChem CID 137188119) has the molecular formula C24H27N4O4S+ and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
PubChem CID137188119
Molecular FormulaC24H27N4O4S+
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
SMILESCCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C24H26N4O4S/c1-2-3-4-7-14-33-24-26-23(31)21-18-8-5-6-9-19(18)25-22(28(21)27-24)16-10-12-17(13-11-16)32-15-20(29)30/h5-6,8-13,22H,2-4,7,14-15H2,1H3,(H2,26,27,29,30,31)/p+1/t22-/m0/s1
InChIKeyNPVNOPZQCSBVJR-QFIPXVFZSA-O
XLogP3.83
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]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
(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-hexylsulfanyl-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188467
(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-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 135874328
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-[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
(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
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)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188387
(6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188483
(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 2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid (CID 137188119) is 2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid is CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid?
The InChIKey is NPVNOPZQCSBVJR-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H26N4O4S/c1-2-3-4-7-14-33-24-26-23(31)21-18-8-5-6-9-19(18)25-22(28(21)27-24)16-10-12-17(13-11-16)32-15-20(29)30/h5-6,8-13,22H,2-4,7,14-15H2,1H3,(H2,26,27,29,30,31)/p+1/t22-/m0/s1.
What are the key properties of 2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid?
2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid has a molecular weight of 467.57 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 137188119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).