(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid

C15H17NO5S — CID 59445856

IUPAC(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid
SMILESCCOC(=O)C[C@@H]1C(=O)N(S(=O)O)C=C[C@@H]1c1ccccc1
InChIInChI=1S/C15H17NO5S/c1-2-21-14(17)10-13-12(11-6-4-3-5-7-11)8-9-16(15(13)18)22(19)20/h3-9,12-13H,2,10H2,1H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyOEKDLIKQWTWVQI-OLZOCXBDSA-N
MW323.37 g/mol
LogP1.83
Rot. Bonds5

About (3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid

(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid (PubChem CID 59445856) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is (3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid.

Molecular Properties

Compound Name(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid
PubChem CID59445856
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid
SMILESCCOC(=O)C[C@@H]1C(=O)N(S(=O)O)C=C[C@@H]1c1ccccc1
InChIInChI=1S/C15H17NO5S/c1-2-21-14(17)10-13-12(11-6-4-3-5-7-11)8-9-16(15(13)18)22(19)20/h3-9,12-13H,2,10H2,1H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyOEKDLIKQWTWVQI-OLZOCXBDSA-N
XLogP1.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid
CID 59445895
ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287686
ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287685
ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate
CID 143568337
ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate
CID 92961114
ethyl 2-[(2R,3R)-1-acetyl-2-(benzylcarbamoyl)-4-oxoazetidin-3-yl]acetate
CID 67698283
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
ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 69415553
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid?
The IUPAC name of (3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid (CID 59445856) is (3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid.
What is the SMILES notation for (3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid?
The canonical SMILES for (3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid is CCOC(=O)C[C@@H]1C(=O)N(S(=O)O)C=C[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid?
The InChIKey is OEKDLIKQWTWVQI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-2-21-14(17)10-13-12(11-6-4-3-5-7-11)8-9-16(15(13)18)22(19)20/h3-9,12-13H,2,10H2,1H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid?
(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid has a molecular weight of 323.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid is sourced from PubChem (CID 59445856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).