carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium

C18H20N3O2SY- — CID 159411297

IUPACcarbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium
SMILESC#CCn1c(=O)c(-c2ccccc2C)c(O)c2nsnc21.CC.[CH3-].[Y]
InChIInChI=1S/C15H11N3O2S.C2H6.CH3.Y/c1-3-8-18-14-12(16-21-17-14)13(19)11(15(18)20)10-7-5-4-6-9(10)2;1-2;;/h1,4-7,19H,8H2,2H3;1-2H3;1H3;/q;;-1;
InChIKeyFUVFABDHBSPUED-UHFFFAOYSA-N
MW431.35 g/mol
LogP3.64
Rot. Bonds2

About carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium

carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium (PubChem CID 159411297) has the molecular formula C18H20N3O2SY- and a molecular weight of 431.35 g/mol. Its IUPAC name is carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium.

Molecular Properties

Compound Namecarbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium
PubChem CID159411297
Molecular FormulaC18H20N3O2SY-
Molecular Weight431.35 g/mol
Exact Mass431.03
IUPAC Namecarbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium
SMILESC#CCn1c(=O)c(-c2ccccc2C)c(O)c2nsnc21.CC.[CH3-].[Y]
InChIInChI=1S/C15H11N3O2S.C2H6.CH3.Y/c1-3-8-18-14-12(16-21-17-14)13(19)11(15(18)20)10-7-5-4-6-9(10)2;1-2;;/h1,4-7,19H,8H2,2H3;1-2H3;1H3;/q;;-1;
InChIKeyFUVFABDHBSPUED-UHFFFAOYSA-N
XLogP3.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium?
The IUPAC name of carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium (CID 159411297) is carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium.
What is the SMILES notation for carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium?
The canonical SMILES for carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium is C#CCn1c(=O)c(-c2ccccc2C)c(O)c2nsnc21.CC.[CH3-].[Y].
What is the InChIKey of carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium?
The InChIKey is FUVFABDHBSPUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S.C2H6.CH3.Y/c1-3-8-18-14-12(16-21-17-14)13(19)11(15(18)20)10-7-5-4-6-9(10)2;1-2;;/h1,4-7,19H,8H2,2H3;1-2H3;1H3;/q;;-1;.
What are the key properties of carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium?
carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium has a molecular weight of 431.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium is sourced from PubChem (CID 159411297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).