(6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C24H18BrFN4O2S — CID 137236690

IUPAC(6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(Br)c([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1
InChIInChI=1S/C24H18BrFN4O2S/c1-32-15-10-11-18(25)17(12-15)22-27-20-9-5-3-7-16(20)21-23(31)28-24(29-30(21)22)33-13-14-6-2-4-8-19(14)26/h2-12,22H,13H2,1H3,(H,28,29,31)/t22-/m0/s1
InChIKeyVLXCQQMSCIEUOI-QFIPXVFZSA-N
MW525.40 g/mol
LogP3.67
Rot. Bonds4

About (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236690) has the molecular formula C24H18BrFN4O2S and a molecular weight of 525.40 g/mol. Its IUPAC name is (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236690
Molecular FormulaC24H18BrFN4O2S
Molecular Weight525.40 g/mol
Exact Mass524.03
IUPAC Name(6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(Br)c([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1
InChIInChI=1S/C24H18BrFN4O2S/c1-32-15-10-11-18(25)17(12-15)22-27-20-9-5-3-7-16(20)21-23(31)28-24(29-30(21)22)33-13-14-6-2-4-8-19(14)26/h2-12,22H,13H2,1H3,(H,28,29,31)/t22-/m0/s1
InChIKeyVLXCQQMSCIEUOI-QFIPXVFZSA-N
XLogP3.67
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236690) is (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(Br)c([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1.
What is the InChIKey of (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is VLXCQQMSCIEUOI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18BrFN4O2S/c1-32-15-10-11-18(25)17(12-15)22-27-20-9-5-3-7-16(20)21-23(31)28-24(29-30(21)22)33-13-14-6-2-4-8-19(14)26/h2-12,22H,13H2,1H3,(H,28,29,31)/t22-/m0/s1.
What are the key properties of (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 525.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-bromo-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).