ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate

C20H22N2O5S — CID 39997382

IUPACethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1C(=O)COc1ccc(Oc2ccccn2)cc1
InChIInChI=1S/C20H22N2O5S/c1-2-25-20(24)17-14-28-12-11-22(17)19(23)13-26-15-6-8-16(9-7-15)27-18-5-3-4-10-21-18/h3-10,17H,2,11-14H2,1H3/t17-/m0/s1
InChIKeyJAFDYHXDXRHIOV-KRWDZBQOSA-N
MW402.47 g/mol
LogP2.76
Rot. Bonds7

About ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate

ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate (PubChem CID 39997382) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate
PubChem CID39997382
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Nameethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1C(=O)COc1ccc(Oc2ccccn2)cc1
InChIInChI=1S/C20H22N2O5S/c1-2-25-20(24)17-14-28-12-11-22(17)19(23)13-26-15-6-8-16(9-7-15)27-18-5-3-4-10-21-18/h3-10,17H,2,11-14H2,1H3/t17-/m0/s1
InChIKeyJAFDYHXDXRHIOV-KRWDZBQOSA-N
XLogP2.76
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate (CID 39997382) is ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate is CCOC(=O)[C@@H]1CSCCN1C(=O)COc1ccc(Oc2ccccn2)cc1.
What is the InChIKey of ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate?
The InChIKey is JAFDYHXDXRHIOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-2-25-20(24)17-14-28-12-11-22(17)19(23)13-26-15-6-8-16(9-7-15)27-18-5-3-4-10-21-18/h3-10,17H,2,11-14H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate?
ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[2-(4-pyridin-2-yloxyphenoxy)acetyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 39997382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).