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

C20H21NO7S — CID 59445838

IUPACethyl 2-[(3S,4S)-4-(furan-2-yl)-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]1c1ccco1
InChIInChI=1S/C20H21NO7S/c1-3-27-19(22)13-17-16(18-5-4-12-28-18)10-11-21(20(17)23)29(24,25)15-8-6-14(26-2)7-9-15/h4-12,16-17H,3,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyAVZCMWBGWGNMKL-IRXDYDNUSA-N
MW419.46 g/mol
LogP2.69
Rot. Bonds7

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

ethyl 2-[(3S,4S)-4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate (PubChem CID 59445838) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 2-[(3S,4S)-4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S)-4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
PubChem CID59445838
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Nameethyl 2-[(3S,4S)-4-(furan-2-yl)-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]1c1ccco1
InChIInChI=1S/C20H21NO7S/c1-3-27-19(22)13-17-16(18-5-4-12-28-18)10-11-21(20(17)23)29(24,25)15-8-6-14(26-2)7-9-15/h4-12,16-17H,3,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyAVZCMWBGWGNMKL-IRXDYDNUSA-N
XLogP2.69
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.69
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-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S)-4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate (CID 59445838) is ethyl 2-[(3S,4S)-4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S)-4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S)-4-(furan-2-yl)-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]1c1ccco1.
What is the InChIKey of ethyl 2-[(3S,4S)-4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The InChIKey is AVZCMWBGWGNMKL-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-3-27-19(22)13-17-16(18-5-4-12-28-18)10-11-21(20(17)23)29(24,25)15-8-6-14(26-2)7-9-15/h4-12,16-17H,3,13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of ethyl 2-[(3S,4S)-4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
ethyl 2-[(3S,4S)-4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate has a molecular weight of 419.46 g/mol, XLogP of 2.69, 7 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-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate is sourced from PubChem (CID 59445838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).