(6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C21H20N5O2S+ — CID 137189467

IUPAC(6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccccn1
InChIInChI=1S/C21H19N5O2S/c1-3-13-29-21-23-19(28)18-14-9-5-6-11-16(14)25(17(27)4-2)20(26(18)24-21)15-10-7-8-12-22-15/h3,5-12,20H,1,4,13H2,2H3/p+1/t20-/m1/s1
InChIKeyWFBLIKBMCWZDKJ-HXUWFJFHSA-O
MW406.49 g/mol
LogP2.70
Rot. Bonds5

About (6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189467) has the molecular formula C21H20N5O2S+ and a molecular weight of 406.49 g/mol. Its IUPAC name is (6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189467
Molecular FormulaC21H20N5O2S+
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name(6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccccn1
InChIInChI=1S/C21H19N5O2S/c1-3-13-29-21-23-19(28)18-14-9-5-6-11-16(14)25(17(27)4-2)20(26(18)24-21)15-10-7-8-12-22-15/h3,5-12,20H,1,4,13H2,2H3/p+1/t20-/m1/s1
InChIKeyWFBLIKBMCWZDKJ-HXUWFJFHSA-O
XLogP2.70
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189467) is (6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccccn1.
What is the InChIKey of (6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is WFBLIKBMCWZDKJ-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H19N5O2S/c1-3-13-29-21-23-19(28)18-14-9-5-6-11-16(14)25(17(27)4-2)20(26(18)24-21)15-10-7-8-12-22-15/h3,5-12,20H,1,4,13H2,2H3/p+1/t20-/m1/s1.
What are the key properties of (6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 406.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-propanoyl-3-prop-2-enylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).