ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate

C24H25NO7S — CID 59445886

IUPACethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)N(S(=O)(=O)c2ccc(OC)cc2)C=C[C@@H]1c1ccc(C(C)=O)cc1
InChIInChI=1S/C24H25NO7S/c1-4-32-23(27)15-22-21(18-7-5-17(6-8-18)16(2)26)13-14-25(24(22)28)33(29,30)20-11-9-19(31-3)10-12-20/h5-14,21-22H,4,15H2,1-3H3/t21-,22+/m1/s1
InChIKeyVERIZVPHEAKKJO-YADHBBJMSA-N
MW471.53 g/mol
LogP3.30
Rot. Bonds8

About ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate

ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate (PubChem CID 59445886) has the molecular formula C24H25NO7S and a molecular weight of 471.53 g/mol. Its IUPAC name is ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
PubChem CID59445886
Molecular FormulaC24H25NO7S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Nameethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)N(S(=O)(=O)c2ccc(OC)cc2)C=C[C@@H]1c1ccc(C(C)=O)cc1
InChIInChI=1S/C24H25NO7S/c1-4-32-23(27)15-22-21(18-7-5-17(6-8-18)16(2)26)13-14-25(24(22)28)33(29,30)20-11-9-19(31-3)10-12-20/h5-14,21-22H,4,15H2,1-3H3/t21-,22+/m1/s1
InChIKeyVERIZVPHEAKKJO-YADHBBJMSA-N
XLogP3.30
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate (CID 59445886) is ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate is CCOC(=O)C[C@@H]1C(=O)N(S(=O)(=O)c2ccc(OC)cc2)C=C[C@@H]1c1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The InChIKey is VERIZVPHEAKKJO-YADHBBJMSA-N. The full InChI is InChI=1S/C24H25NO7S/c1-4-32-23(27)15-22-21(18-7-5-17(6-8-18)16(2)26)13-14-25(24(22)28)33(29,30)20-11-9-19(31-3)10-12-20/h5-14,21-22H,4,15H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate has a molecular weight of 471.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4S)-4-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate is sourced from PubChem (CID 59445886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).