methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate

C20H21NO5S2 — CID 9289141

IUPACmethyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)COC(=O)CSc2ccc3ccccc3c2)CCS1
InChIInChI=1S/C20H21NO5S2/c1-25-20(24)17-11-21(8-9-27-17)18(22)12-26-19(23)13-28-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m1/s1
InChIKeyDMKBPRPWSXQAKG-QGZVFWFLSA-N
MW419.52 g/mol
LogP2.59
Rot. Bonds6

About methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate

methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate (PubChem CID 9289141) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate
PubChem CID9289141
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Namemethyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)COC(=O)CSc2ccc3ccccc3c2)CCS1
InChIInChI=1S/C20H21NO5S2/c1-25-20(24)17-11-21(8-9-27-17)18(22)12-26-19(23)13-28-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m1/s1
InChIKeyDMKBPRPWSXQAKG-QGZVFWFLSA-N
XLogP2.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate
CID 7795692
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642798
methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate
CID 8577409
methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate
CID 9006325
(2-amino-2-oxoethyl) 2-naphthalen-2-ylsulfanylacetate
CID 2096952
[2-(methylcarbamoylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 3398800
ethyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-2-carboxylate
CID 55397223
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795699
methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate
CID 9008292
methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate
CID 9474936
phenacyl 2-naphthalen-2-ylsulfanylacetate
CID 2380984
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 16525634

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate (CID 9289141) is methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)COC(=O)CSc2ccc3ccccc3c2)CCS1.
What is the InChIKey of methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate?
The InChIKey is DMKBPRPWSXQAKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-25-20(24)17-11-21(8-9-27-17)18(22)12-26-19(23)13-28-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m1/s1.
What are the key properties of methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate?
methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9289141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).