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

C18H14Br2N4O2S — CID 137235759

IUPAC(6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(Br)cc1[C@H]1N=c2ccc(Br)cc2=C2C(=O)NC(SC)=NN21
InChIInChI=1S/C18H14Br2N4O2S/c1-26-14-6-4-10(20)8-12(14)16-21-13-5-3-9(19)7-11(13)15-17(25)22-18(27-2)23-24(15)16/h3-8,16H,1-2H3,(H,22,23,25)/t16-/m0/s1
InChIKeyWEUCOWQPWOCXFP-INIZCTEOSA-N
MW510.21 g/mol
LogP2.73
Rot. Bonds2

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

(6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235759) has the molecular formula C18H14Br2N4O2S and a molecular weight of 510.21 g/mol. Its IUPAC name is (6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235759
Molecular FormulaC18H14Br2N4O2S
Molecular Weight510.21 g/mol
Exact Mass507.92
IUPAC Name(6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(Br)cc1[C@H]1N=c2ccc(Br)cc2=C2C(=O)NC(SC)=NN21
InChIInChI=1S/C18H14Br2N4O2S/c1-26-14-6-4-10(20)8-12(14)16-21-13-5-3-9(19)7-11(13)15-17(25)22-18(27-2)23-24(15)16/h3-8,16H,1-2H3,(H,22,23,25)/t16-/m0/s1
InChIKeyWEUCOWQPWOCXFP-INIZCTEOSA-N
XLogP2.73
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.21
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235759) is (6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(Br)cc1[C@H]1N=c2ccc(Br)cc2=C2C(=O)NC(SC)=NN21.
What is the InChIKey of (6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is WEUCOWQPWOCXFP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14Br2N4O2S/c1-26-14-6-4-10(20)8-12(14)16-21-13-5-3-9(19)7-11(13)15-17(25)22-18(27-2)23-24(15)16/h3-8,16H,1-2H3,(H,22,23,25)/t16-/m0/s1.
What are the key properties of (6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 510.21 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).