(6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C16H15BrN4OS2 — CID 137238206

IUPAC(6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2[C@@H](c3ccc(Br)s3)Nc3ccccc3[C@@H]2C(=O)N1
InChIInChI=1S/C16H15BrN4OS2/c1-2-23-16-19-15(22)13-9-5-3-4-6-10(9)18-14(21(13)20-16)11-7-8-12(17)24-11/h3-8,13-14,18H,2H2,1H3,(H,19,20,22)/t13-,14+/m1/s1
InChIKeyXRQBQXDYSRTHKB-KGLIPLIRSA-N
MW423.36 g/mol
LogP4.13
Rot. Bonds2

About (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137238206) has the molecular formula C16H15BrN4OS2 and a molecular weight of 423.36 g/mol. Its IUPAC name is (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137238206
Molecular FormulaC16H15BrN4OS2
Molecular Weight423.36 g/mol
Exact Mass421.99
IUPAC Name(6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2[C@@H](c3ccc(Br)s3)Nc3ccccc3[C@@H]2C(=O)N1
InChIInChI=1S/C16H15BrN4OS2/c1-2-23-16-19-15(22)13-9-5-3-4-6-10(9)18-14(21(13)20-16)11-7-8-12(17)24-11/h3-8,13-14,18H,2H2,1H3,(H,19,20,22)/t13-,14+/m1/s1
InChIKeyXRQBQXDYSRTHKB-KGLIPLIRSA-N
XLogP4.13
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

(6R,11bS)-6-(3-bromophenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238077
(6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238083
(6S,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237935
3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137220295
(6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237934
6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137220315
(6S,11bS)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238102
(6S,11bS)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237942
(6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237954
(6R,11bS)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237965
(6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238189
(6S,11bR)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237937

Frequently Asked Questions

What is the IUPAC name of (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137238206) is (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2[C@@H](c3ccc(Br)s3)Nc3ccccc3[C@@H]2C(=O)N1.
What is the InChIKey of (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XRQBQXDYSRTHKB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H15BrN4OS2/c1-2-23-16-19-15(22)13-9-5-3-4-6-10(9)18-14(21(13)20-16)11-7-8-12(17)24-11/h3-8,13-14,18H,2H2,1H3,(H,19,20,22)/t13-,14+/m1/s1.
What are the key properties of (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 423.36 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137238206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).