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

C22H24N5O5S+ — CID 137188259

IUPAC(6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OCC)c1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O5S/c1-3-5-12-33-22-24-21(29)18-13-8-6-7-9-15(13)23-20(26(18)25-22)14-10-11-16(28)19(32-4-2)17(14)27(30)31/h6-11,20H,3-5,12H2,1-2H3,(H2,24,25,28,29)/p+1/t20-/m1/s1
InChIKeyQFEFZYVPUASSNR-HXUWFJFHSA-O
MW470.53 g/mol
LogP3.60
Rot. Bonds8

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

(6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188259) has the molecular formula C22H24N5O5S+ and a molecular weight of 470.53 g/mol. Its IUPAC name is (6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188259
Molecular FormulaC22H24N5O5S+
Molecular Weight470.53 g/mol
Exact Mass470.15
IUPAC Name(6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OCC)c1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O5S/c1-3-5-12-33-22-24-21(29)18-13-8-6-7-9-15(13)23-20(26(18)25-22)14-10-11-16(28)19(32-4-2)17(14)27(30)31/h6-11,20H,3-5,12H2,1-2H3,(H2,24,25,28,29)/p+1/t20-/m1/s1
InChIKeyQFEFZYVPUASSNR-HXUWFJFHSA-O
XLogP3.60
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188259) is (6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OCC)c1[N+](=O)[O-].
What is the InChIKey of (6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is QFEFZYVPUASSNR-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H23N5O5S/c1-3-5-12-33-22-24-21(29)18-13-8-6-7-9-15(13)23-20(26(18)25-22)14-10-11-16(28)19(32-4-2)17(14)27(30)31/h6-11,20H,3-5,12H2,1-2H3,(H2,24,25,28,29)/p+1/t20-/m1/s1.
What are the key properties of (6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 470.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).