(6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H15BrN4O3S — CID 137237720

IUPAC(6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc3c(cc2Br)OCO3)C(=O)N1
InChIInChI=1S/C19H15BrN4O3S/c1-2-28-19-22-18(25)16-10-5-3-4-6-13(10)21-17(24(16)23-19)11-7-14-15(8-12(11)20)27-9-26-14/h3-8,17H,2,9H2,1H3,(H,22,23,25)/t17-/m0/s1
InChIKeyGDXKKTGUKNSYFV-KRWDZBQOSA-N
MW459.33 g/mol
LogP2.07
Rot. Bonds2

About (6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237720) has the molecular formula C19H15BrN4O3S and a molecular weight of 459.33 g/mol. Its IUPAC name is (6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237720
Molecular FormulaC19H15BrN4O3S
Molecular Weight459.33 g/mol
Exact Mass458.00
IUPAC Name(6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc3c(cc2Br)OCO3)C(=O)N1
InChIInChI=1S/C19H15BrN4O3S/c1-2-28-19-22-18(25)16-10-5-3-4-6-13(10)21-17(24(16)23-19)11-7-14-15(8-12(11)20)27-9-26-14/h3-8,17H,2,9H2,1H3,(H,22,23,25)/t17-/m0/s1
InChIKeyGDXKKTGUKNSYFV-KRWDZBQOSA-N
XLogP2.07
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237720) is (6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc3c(cc2Br)OCO3)C(=O)N1.
What is the InChIKey of (6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GDXKKTGUKNSYFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15BrN4O3S/c1-2-28-19-22-18(25)16-10-5-3-4-6-13(10)21-17(24(16)23-19)11-7-14-15(8-12(11)20)27-9-26-14/h3-8,17H,2,9H2,1H3,(H,22,23,25)/t17-/m0/s1.
What are the key properties of (6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 459.33 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).