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

C17H17N5OS — CID 137236396

IUPAC(6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccn2C)C(=O)N1
InChIInChI=1S/C17H17N5OS/c1-3-24-17-19-16(23)14-11-7-4-5-8-12(11)18-15(22(14)20-17)13-9-6-10-21(13)2/h4-10,15H,3H2,1-2H3,(H,19,20,23)/t15-/m0/s1
InChIKeyMJGOVYAEPHCJBG-HNNXBMFYSA-N
MW339.42 g/mol
LogP0.92
Rot. Bonds2

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

(6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236396) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is (6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236396
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name(6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccn2C)C(=O)N1
InChIInChI=1S/C17H17N5OS/c1-3-24-17-19-16(23)14-11-7-4-5-8-12(11)18-15(22(14)20-17)13-9-6-10-21(13)2/h4-10,15H,3H2,1-2H3,(H,19,20,23)/t15-/m0/s1
InChIKeyMJGOVYAEPHCJBG-HNNXBMFYSA-N
XLogP0.92
TPSA61.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236396) is (6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccn2C)C(=O)N1.
What is the InChIKey of (6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is MJGOVYAEPHCJBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-3-24-17-19-16(23)14-11-7-4-5-8-12(11)18-15(22(14)20-17)13-9-6-10-21(13)2/h4-10,15H,3H2,1-2H3,(H,19,20,23)/t15-/m0/s1.
What are the key properties of (6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 339.42 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).