(2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one

C22H28N2O4S — CID 1178089

IUPAC(2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
SMILESCSc1ccc([C@@H]([C@H](C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-29-18-6-4-17(5-7-18)20(23-8-13-26-14-9-23)21(24-10-15-27-16-11-24)22(25)19-3-2-12-28-19/h2-7,12,20-21H,8-11,13-16H2,1H3/t20-,21+/m0/s1
InChIKeyALWCFPFPGQEKJQ-LEWJYISDSA-N
MW416.54 g/mol
LogP2.96
Rot. Bonds7

About (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one

(2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one (PubChem CID 1178089) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
PubChem CID1178089
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
SMILESCSc1ccc([C@@H]([C@H](C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-29-18-6-4-17(5-7-18)20(23-8-13-26-14-9-23)21(24-10-15-27-16-11-24)22(25)19-3-2-12-28-19/h2-7,12,20-21H,8-11,13-16H2,1H3/t20-,21+/m0/s1
InChIKeyALWCFPFPGQEKJQ-LEWJYISDSA-N
XLogP2.96
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one with MolForge

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Related Compounds

(2S,3R)-1-(furan-2-yl)-3-(4-methylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
CID 1192804
(2R,3R)-1-(furan-2-yl)-3-(4-methylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
CID 1192806
(2R,3R)-3-(3-chlorophenyl)-1-(furan-2-yl)-2,3-dimorpholin-4-ylpropan-1-one
CID 1403980
(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one
CID 680065
(2R)-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 97187491
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 72841169
(3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one
CID 92573477
(2S,3S)-2,3-dimorpholin-4-yl-3-phenyl-1-(3-propan-2-ylphenyl)propan-1-one
CID 92573632
ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
CID 680324
(2R,3R)-2,3-dimorpholin-4-yl-1-(4-phenoxyphenyl)-3-phenylpropan-1-one
CID 92573674
N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]furan-2-carboxamide
CID 29181274
(2R,3R)-1-(2,4-dimethoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
CID 92573468

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one?
The IUPAC name of (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one (CID 1178089) is (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one.
What is the SMILES notation for (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one?
The canonical SMILES for (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one is CSc1ccc([C@@H]([C@H](C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1.
What is the InChIKey of (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one?
The InChIKey is ALWCFPFPGQEKJQ-LEWJYISDSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-29-18-6-4-17(5-7-18)20(23-8-13-26-14-9-23)21(24-10-15-27-16-11-24)22(25)19-3-2-12-28-19/h2-7,12,20-21H,8-11,13-16H2,1H3/t20-,21+/m0/s1.
What are the key properties of (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one?
(2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one has a molecular weight of 416.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one is sourced from PubChem (CID 1178089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).