ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate

C25H33NO3S — CID 91375531

IUPACethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(OC(C)(C)C)cc2)CN(Cc2ccccc2)CCS1
InChIInChI=1S/C25H33NO3S/c1-5-28-23(27)17-25(21-11-13-22(14-12-21)29-24(2,3)4)19-26(15-16-30-25)18-20-9-7-6-8-10-20/h6-14H,5,15-19H2,1-4H3
InChIKeyKQUGTDSXBGKABB-UHFFFAOYSA-N
MW427.61 g/mol
LogP5.26
Rot. Bonds7

About ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate

ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate (PubChem CID 91375531) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate
PubChem CID91375531
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Nameethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(OC(C)(C)C)cc2)CN(Cc2ccccc2)CCS1
InChIInChI=1S/C25H33NO3S/c1-5-28-23(27)17-25(21-11-13-22(14-12-21)29-24(2,3)4)19-26(15-16-30-25)18-20-9-7-6-8-10-20/h6-14H,5,15-19H2,1-4H3
InChIKeyKQUGTDSXBGKABB-UHFFFAOYSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(1-benzyl-4-naphthalen-2-ylpiperidin-4-yl)acetate
CID 22613816
ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate
CID 130407925
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-[1-benzyl-4-(benzylamino)piperidin-4-yl]acetate
CID 22360002
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate
CID 10707427
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 2-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)acetate
CID 25167286
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate (CID 91375531) is ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate is CCOC(=O)CC1(c2ccc(OC(C)(C)C)cc2)CN(Cc2ccccc2)CCS1.
What is the InChIKey of ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate?
The InChIKey is KQUGTDSXBGKABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-5-28-23(27)17-25(21-11-13-22(14-12-21)29-24(2,3)4)19-26(15-16-30-25)18-20-9-7-6-8-10-20/h6-14H,5,15-19H2,1-4H3.
What are the key properties of ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate?
ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate has a molecular weight of 427.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-benzyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiomorpholin-2-yl]acetate is sourced from PubChem (CID 91375531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).