[5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate

C17H19BF5N2O4PS — CID 15833053

IUPAC[5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate
SMILESCCOP(=O)(OCC)c1c(SC)c(C#N)c(-c2ccc(F)cc2)oc1=[NH2+].F[B-](F)(F)F
InChIInChI=1S/C17H18FN2O4PS.BF4/c1-4-22-25(21,23-5-2)15-16(26-3)13(10-19)14(24-17(15)20)11-6-8-12(18)9-7-11;2-1(3,4)5/h6-9,20H,4-5H2,1-3H3;/q;-1/p+1
InChIKeyUGQAYGRJKFQLGL-UHFFFAOYSA-O
MW484.19 g/mol
LogP3.53
Rot. Bonds7

About [5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate

[5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate (PubChem CID 15833053) has the molecular formula C17H19BF5N2O4PS and a molecular weight of 484.19 g/mol. Its IUPAC name is [5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate.

Molecular Properties

Compound Name[5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate
PubChem CID15833053
Molecular FormulaC17H19BF5N2O4PS
Molecular Weight484.19 g/mol
Exact Mass484.08
IUPAC Name[5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate
SMILESCCOP(=O)(OCC)c1c(SC)c(C#N)c(-c2ccc(F)cc2)oc1=[NH2+].F[B-](F)(F)F
InChIInChI=1S/C17H18FN2O4PS.BF4/c1-4-22-25(21,23-5-2)15-16(26-3)13(10-19)14(24-17(15)20)11-6-8-12(18)9-7-11;2-1(3,4)5/h6-9,20H,4-5H2,1-3H3;/q;-1/p+1
InChIKeyUGQAYGRJKFQLGL-UHFFFAOYSA-O
XLogP3.53
TPSA98.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.19
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-cyano-3-[ethyl(phenyl)phosphoryl]-4-methylsulfanyl-6-phenylpyran-2-ylidene]azanium tetrafluoroborate
CID 134910882
4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588734
4-diethoxyphosphorylbenzonitrile
CID 3613497
2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 5163960
6-amino-5-dimethoxyphosphoryl-2-(4-methylphenyl)-4-oxopyran-3-carbonitrile
CID 15322341
2-(4-bromophenyl)-3-diethoxyphosphorylchromen-4-one
CID 57384942
6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile
CID 102093267
4-[ethoxy(phenyl)phosphoryl]-2-(4-fluorophenyl)-N,N-dimethyl-1,3-oxazol-5-amine
CID 21179121
3-diethoxyphosphoryl-4-methyl-2-phenyl-1H-pyrrole
CID 132524949
ethyl 2-chloro-3-cyano-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 121234334
4-(2-ethoxyphenyl)-6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656984
1-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene
CID 10404973

Frequently Asked Questions

What is the IUPAC name of [5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate?
The IUPAC name of [5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate (CID 15833053) is [5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate.
What is the SMILES notation for [5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate?
The canonical SMILES for [5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate is CCOP(=O)(OCC)c1c(SC)c(C#N)c(-c2ccc(F)cc2)oc1=[NH2+].F[B-](F)(F)F.
What is the InChIKey of [5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate?
The InChIKey is UGQAYGRJKFQLGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18FN2O4PS.BF4/c1-4-22-25(21,23-5-2)15-16(26-3)13(10-19)14(24-17(15)20)11-6-8-12(18)9-7-11;2-1(3,4)5/h6-9,20H,4-5H2,1-3H3;/q;-1/p+1.
What are the key properties of [5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate?
[5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate has a molecular weight of 484.19 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate is sourced from PubChem (CID 15833053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).