argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate

C20H18ArNO5S- — CID 161267191

IUPACargon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate
SMILESCOc1ccc([C@H]2C=CN(S(=O)[O-])C(=O)[C@H]2CC(=O)c2ccccc2)cc1.[Ar]
InChIInChI=1S/C20H19NO5S.Ar/c1-26-16-9-7-14(8-10-16)17-11-12-21(27(24)25)20(23)18(17)13-19(22)15-5-3-2-4-6-15;/h2-12,17-18H,13H2,1H3,(H,24,25);/p-1/t17-,18+;/m1./s1
InChIKeyIDTWFSFVHSBERV-URBRKQAFSA-M
MW424.38 g/mol
LogP2.82
Rot. Bonds6

About argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate

argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate (PubChem CID 161267191) has the molecular formula C20H18ArNO5S- and a molecular weight of 424.38 g/mol. Its IUPAC name is argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate.

Molecular Properties

Compound Nameargon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate
PubChem CID161267191
Molecular FormulaC20H18ArNO5S-
Molecular Weight424.38 g/mol
Exact Mass424.05
IUPAC Nameargon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate
SMILESCOc1ccc([C@H]2C=CN(S(=O)[O-])C(=O)[C@H]2CC(=O)c2ccccc2)cc1.[Ar]
InChIInChI=1S/C20H19NO5S.Ar/c1-26-16-9-7-14(8-10-16)17-11-12-21(27(24)25)20(23)18(17)13-19(22)15-5-3-2-4-6-15;/h2-12,17-18H,13H2,1H3,(H,24,25);/p-1/t17-,18+;/m1./s1
InChIKeyIDTWFSFVHSBERV-URBRKQAFSA-M
XLogP2.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid
CID 69418588
(3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one
CID 59445853
tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate
CID 90867808
(3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate
CID 59445835
2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone
CID 71665514
1-methoxy-4-[phenyl(sulfonyl)methyl]benzene
CID 134894682
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000
2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916667
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
2-[(2R,3R)-2-benzoyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]acetic acid
CID 67698706
3-(2-bromo-5-methoxyphenyl)-1-phenylpropan-1-one
CID 11392992

Frequently Asked Questions

What is the IUPAC name of argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate?
The IUPAC name of argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate (CID 161267191) is argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate.
What is the SMILES notation for argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate?
The canonical SMILES for argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate is COc1ccc([C@H]2C=CN(S(=O)[O-])C(=O)[C@H]2CC(=O)c2ccccc2)cc1.[Ar].
What is the InChIKey of argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate?
The InChIKey is IDTWFSFVHSBERV-URBRKQAFSA-M. The full InChI is InChI=1S/C20H19NO5S.Ar/c1-26-16-9-7-14(8-10-16)17-11-12-21(27(24)25)20(23)18(17)13-19(22)15-5-3-2-4-6-15;/h2-12,17-18H,13H2,1H3,(H,24,25);/p-1/t17-,18+;/m1./s1.
What are the key properties of argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate?
argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate has a molecular weight of 424.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate is sourced from PubChem (CID 161267191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).