ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate

C20H21IN2O4S — CID 131742843

IUPACethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1OC)Oc1ncnc2sc(CC)c(I)c12
InChIInChI=1S/C20H21IN2O4S/c1-4-15-17(21)16-18(22-11-23-19(16)28-15)27-14(20(24)26-5-2)10-12-8-6-7-9-13(12)25-3/h6-9,11,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyGVOFXKVWEVWTGS-AWEZNQCLSA-N
MW512.37 g/mol
LogP4.42
Rot. Bonds8

About ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate

ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate (PubChem CID 131742843) has the molecular formula C20H21IN2O4S and a molecular weight of 512.37 g/mol. Its IUPAC name is ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate
PubChem CID131742843
Molecular FormulaC20H21IN2O4S
Molecular Weight512.37 g/mol
Exact Mass512.03
IUPAC Nameethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1OC)Oc1ncnc2sc(CC)c(I)c12
InChIInChI=1S/C20H21IN2O4S/c1-4-15-17(21)16-18(22-11-23-19(16)28-15)27-14(20(24)26-5-2)10-12-8-6-7-9-13(12)25-3/h6-9,11,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyGVOFXKVWEVWTGS-AWEZNQCLSA-N
XLogP4.42
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
CID 118157157
(2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
CID 118156974
(2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid
CID 118157461
methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate
CID 131742927
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 131742844
ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate
CID 175660285
ethyl (2R)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-(5-chlorothiophen-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
CID 175658676
ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate
CID 124526085
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate
CID 140964208
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
CID 140964194
ethyl 2-[2-(2-aminopropyl)phenoxy]pentanoate
CID 83049068

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate (CID 131742843) is ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccccc1OC)Oc1ncnc2sc(CC)c(I)c12.
What is the InChIKey of ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate?
The InChIKey is GVOFXKVWEVWTGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21IN2O4S/c1-4-15-17(21)16-18(22-11-23-19(16)28-15)27-14(20(24)26-5-2)10-12-8-6-7-9-13(12)25-3/h6-9,11,14H,4-5,10H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate?
ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate has a molecular weight of 512.37 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 131742843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).