(6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C19H17BrN5O5S+ — CID 137188269

IUPAC(6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCOc1c(O)ccc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)c1[N+](=O)[O-]
InChIInChI=1S/C19H16BrN5O5S/c1-3-30-16-13(26)7-5-10(14(16)25(28)29)17-21-12-6-4-9(20)8-11(12)15-18(27)22-19(31-2)23-24(15)17/h4-8,17H,3H2,1-2H3,(H2,22,23,26,27)/p+1/t17-/m0/s1
InChIKeyQMYQDEQDQDAEKI-KRWDZBQOSA-O
MW507.35 g/mol
LogP3.19
Rot. Bonds5

About (6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188269) has the molecular formula C19H17BrN5O5S+ and a molecular weight of 507.35 g/mol. Its IUPAC name is (6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188269
Molecular FormulaC19H17BrN5O5S+
Molecular Weight507.35 g/mol
Exact Mass506.01
IUPAC Name(6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCOc1c(O)ccc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)c1[N+](=O)[O-]
InChIInChI=1S/C19H16BrN5O5S/c1-3-30-16-13(26)7-5-10(14(16)25(28)29)17-21-12-6-4-9(20)8-11(12)15-18(27)22-19(31-2)23-24(15)17/h4-8,17H,3H2,1-2H3,(H2,22,23,26,27)/p+1/t17-/m0/s1
InChIKeyQMYQDEQDQDAEKI-KRWDZBQOSA-O
XLogP3.19
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.35
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188269) is (6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-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)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCOc1c(O)ccc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)c1[N+](=O)[O-].
What is the InChIKey of (6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is QMYQDEQDQDAEKI-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H16BrN5O5S/c1-3-30-16-13(26)7-5-10(14(16)25(28)29)17-21-12-6-4-9(20)8-11(12)15-18(27)22-19(31-2)23-24(15)17/h4-8,17H,3H2,1-2H3,(H2,22,23,26,27)/p+1/t17-/m0/s1.
What are the key properties of (6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 507.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).