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

C20H19BrN4O4S — CID 137237536

IUPAC(6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc([C@H]2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)c(OC)c1OC
InChIInChI=1S/C20H19BrN4O4S/c1-27-14-8-6-11(16(28-2)17(14)29-3)18-22-13-7-5-10(21)9-12(13)15-19(26)23-20(30-4)24-25(15)18/h5-9,18H,1-4H3,(H,23,24,26)/t18-/m0/s1
InChIKeyBWBAOOJPCDMBAD-SFHVURJKSA-N
MW491.37 g/mol
LogP1.98
Rot. Bonds4

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

(6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237536) has the molecular formula C20H19BrN4O4S and a molecular weight of 491.37 g/mol. Its IUPAC name is (6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237536
Molecular FormulaC20H19BrN4O4S
Molecular Weight491.37 g/mol
Exact Mass490.03
IUPAC Name(6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc([C@H]2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)c(OC)c1OC
InChIInChI=1S/C20H19BrN4O4S/c1-27-14-8-6-11(16(28-2)17(14)29-3)18-22-13-7-5-10(21)9-12(13)15-19(26)23-20(30-4)24-25(15)18/h5-9,18H,1-4H3,(H,23,24,26)/t18-/m0/s1
InChIKeyBWBAOOJPCDMBAD-SFHVURJKSA-N
XLogP1.98
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237536) is (6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc([C@H]2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)c(OC)c1OC.
What is the InChIKey of (6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BWBAOOJPCDMBAD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19BrN4O4S/c1-27-14-8-6-11(16(28-2)17(14)29-3)18-22-13-7-5-10(21)9-12(13)15-19(26)23-20(30-4)24-25(15)18/h5-9,18H,1-4H3,(H,23,24,26)/t18-/m0/s1.
What are the key properties of (6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 491.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).