(6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H18Br2N4O3S — CID 137236532

IUPAC(6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2c2cc3c(cc2Br)OCO3)C(=O)N1
InChIInChI=1S/C21H18Br2N4O3S/c1-2-3-6-31-21-25-20(28)18-13-7-11(22)4-5-15(13)24-19(27(18)26-21)12-8-16-17(9-14(12)23)30-10-29-16/h4-5,7-9,19H,2-3,6,10H2,1H3,(H,25,26,28)/t19-/m0/s1
InChIKeyPJNWPWSKSUXYLS-IBGZPJMESA-N
MW566.28 g/mol
LogP3.62
Rot. Bonds4

About (6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236532) has the molecular formula C21H18Br2N4O3S and a molecular weight of 566.28 g/mol. Its IUPAC name is (6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236532
Molecular FormulaC21H18Br2N4O3S
Molecular Weight566.28 g/mol
Exact Mass563.95
IUPAC Name(6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2c2cc3c(cc2Br)OCO3)C(=O)N1
InChIInChI=1S/C21H18Br2N4O3S/c1-2-3-6-31-21-25-20(28)18-13-7-11(22)4-5-15(13)24-19(27(18)26-21)12-8-16-17(9-14(12)23)30-10-29-16/h4-5,7-9,19H,2-3,6,10H2,1H3,(H,25,26,28)/t19-/m0/s1
InChIKeyPJNWPWSKSUXYLS-IBGZPJMESA-N
XLogP3.62
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-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)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236532) is (6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2c2cc3c(cc2Br)OCO3)C(=O)N1.
What is the InChIKey of (6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PJNWPWSKSUXYLS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18Br2N4O3S/c1-2-3-6-31-21-25-20(28)18-13-7-11(22)4-5-15(13)24-19(27(18)26-21)12-8-16-17(9-14(12)23)30-10-29-16/h4-5,7-9,19H,2-3,6,10H2,1H3,(H,25,26,28)/t19-/m0/s1.
What are the key properties of (6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 566.28 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).