(3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one

C20H21NO7S — CID 135055814

IUPAC(3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one
SMILESCCO[C@H]1C=CN(S(=O)(=O)c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)c1ccco1
InChIInChI=1S/C20H21NO7S/c1-3-27-18-10-11-21(29(24,25)15-8-6-14(26-2)7-9-15)20(23)16(18)13-17(22)19-5-4-12-28-19/h4-12,16,18H,3,13H2,1-2H3/t16-,18-/m0/s1
InChIKeyXMECJCAXUNUFRV-WMZOPIPTSA-N
MW419.46 g/mol
LogP2.63
Rot. Bonds8

About (3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one

(3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one (PubChem CID 135055814) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is (3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one
PubChem CID135055814
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name(3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one
SMILESCCO[C@H]1C=CN(S(=O)(=O)c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)c1ccco1
InChIInChI=1S/C20H21NO7S/c1-3-27-18-10-11-21(29(24,25)15-8-6-14(26-2)7-9-15)20(23)16(18)13-17(22)19-5-4-12-28-19/h4-12,16,18H,3,13H2,1-2H3/t16-,18-/m0/s1
InChIKeyXMECJCAXUNUFRV-WMZOPIPTSA-N
XLogP2.63
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one?
The IUPAC name of (3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one (CID 135055814) is (3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for (3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one?
The canonical SMILES for (3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one is CCO[C@H]1C=CN(S(=O)(=O)c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)c1ccco1.
What is the InChIKey of (3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one?
The InChIKey is XMECJCAXUNUFRV-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-3-27-18-10-11-21(29(24,25)15-8-6-14(26-2)7-9-15)20(23)16(18)13-17(22)19-5-4-12-28-19/h4-12,16,18H,3,13H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one?
(3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one has a molecular weight of 419.46 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethoxy-3-[2-(furan-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 135055814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).