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

C17H19NO6S — CID 59445895

IUPAC(3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid
SMILESCCOC(=O)C[C@@H]1C(=O)N(S(=O)O)C=C[C@@H]1c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H19NO6S/c1-3-24-16(20)10-15-14(8-9-18(17(15)21)25(22)23)13-6-4-12(5-7-13)11(2)19/h4-9,14-15H,3,10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyRQJZOZJWCHRQGC-CABCVRRESA-N
MW365.41 g/mol
LogP2.03
Rot. Bonds6

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

(3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid (PubChem CID 59445895) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is (3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid.

Molecular Properties

Compound Name(3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid
PubChem CID59445895
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name(3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid
SMILESCCOC(=O)C[C@@H]1C(=O)N(S(=O)O)C=C[C@@H]1c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H19NO6S/c1-3-24-16(20)10-15-14(8-9-18(17(15)21)25(22)23)13-6-4-12(5-7-13)11(2)19/h4-9,14-15H,3,10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyRQJZOZJWCHRQGC-CABCVRRESA-N
XLogP2.03
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid
CID 59445856
ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287686
ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate
CID 143568337
ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287685
ethyl 3-(4-acetyl-N-methylanilino)propanoate
CID 62004461
ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate
CID 138984880
ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 69415553
1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone
CID 12557067
ethyl 2-[(2R,3R)-1-acetyl-2-(benzylcarbamoyl)-4-oxoazetidin-3-yl]acetate
CID 67698283
ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate
CID 92961114
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
ethyl 2-(4-acetyl-2-bromophenyl)acetate
CID 121231889

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid?
The IUPAC name of (3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid (CID 59445895) is (3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid.
What is the SMILES notation for (3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid?
The canonical SMILES for (3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid is CCOC(=O)C[C@@H]1C(=O)N(S(=O)O)C=C[C@@H]1c1ccc(C(C)=O)cc1.
What is the InChIKey of (3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid?
The InChIKey is RQJZOZJWCHRQGC-CABCVRRESA-N. The full InChI is InChI=1S/C17H19NO6S/c1-3-24-16(20)10-15-14(8-9-18(17(15)21)25(22)23)13-6-4-12(5-7-13)11(2)19/h4-9,14-15H,3,10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid?
(3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid has a molecular weight of 365.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid is sourced from PubChem (CID 59445895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).