acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile

C22H19N3O2 — CID 139060015

IUPACacetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
SMILESCC#N.CC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C(C#N)=C(N)O1
InChIInChI=1S/C20H16N2O2.C2H3N/c1-13-17(19(23)15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16(12-21)20(22)24-13;1-2-3/h2-11,18H,22H2,1H3;1H3/t18-;/m0./s1
InChIKeyWGWWAAHOTWSORZ-FERBBOLQSA-N
MW357.41 g/mol
LogP4.18
Rot. Bonds3

About acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile

acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile (PubChem CID 139060015) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Nameacetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
PubChem CID139060015
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Nameacetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
SMILESCC#N.CC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C(C#N)=C(N)O1
InChIInChI=1S/C20H16N2O2.C2H3N/c1-13-17(19(23)15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16(12-21)20(22)24-13;1-2-3/h2-11,18H,22H2,1H3;1H3/t18-;/m0./s1
InChIKeyWGWWAAHOTWSORZ-FERBBOLQSA-N
XLogP4.18
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-5-benzoyl-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 2140571
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
CID 122691161
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
2-amino-5-benzoyl-4-(3-fluorophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 5032104
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate
CID 45490378
benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 690026
2-amino-6-ethyl-4-phenyl-4H-pyran-3,5-dicarbonitrile
CID 600102

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
The IUPAC name of acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile (CID 139060015) is acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
The canonical SMILES for acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile is CC#N.CC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C(C#N)=C(N)O1.
What is the InChIKey of acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
The InChIKey is WGWWAAHOTWSORZ-FERBBOLQSA-N. The full InChI is InChI=1S/C20H16N2O2.C2H3N/c1-13-17(19(23)15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16(12-21)20(22)24-13;1-2-3/h2-11,18H,22H2,1H3;1H3/t18-;/m0./s1.
What are the key properties of acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile has a molecular weight of 357.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 139060015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).