(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid

C18H17IN2O4S — CID 118157157

IUPAC(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
SMILESCCc1sc2ncnc(O[C@H](Cc3ccccc3OC)C(=O)O)c2c1I
InChIInChI=1S/C18H17IN2O4S/c1-3-13-15(19)14-16(20-9-21-17(14)26-13)25-12(18(22)23)8-10-6-4-5-7-11(10)24-2/h4-7,9,12H,3,8H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyHIYXWYXHCUGQFA-GFCCVEGCSA-N
MW484.32 g/mol
LogP3.94
Rot. Bonds7

About (2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid

(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid (PubChem CID 118157157) has the molecular formula C18H17IN2O4S and a molecular weight of 484.32 g/mol. Its IUPAC name is (2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
PubChem CID118157157
Molecular FormulaC18H17IN2O4S
Molecular Weight484.32 g/mol
Exact Mass484.00
IUPAC Name(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
SMILESCCc1sc2ncnc(O[C@H](Cc3ccccc3OC)C(=O)O)c2c1I
InChIInChI=1S/C18H17IN2O4S/c1-3-13-15(19)14-16(20-9-21-17(14)26-13)25-12(18(22)23)8-10-6-4-5-7-11(10)24-2/h4-7,9,12H,3,8H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyHIYXWYXHCUGQFA-GFCCVEGCSA-N
XLogP3.94
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate
CID 131742843
(2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid
CID 118157461
(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
2-(2-methoxyphenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240977
methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate
CID 131742927
2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
CID 175659242
2-(4-chlorophenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240973
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(dimethylcarbamoyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
CID 118156992
(2R)-2-(2-methoxyphenoxy)-3-(2-phenoxyphenyl)propanoic acid
CID 100551442
(2S)-3-(2-ethylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 100529624
(2R)-2-[5-(3-chloro-2-cyano-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 118157197
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533106

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid (CID 118157157) is (2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid is CCc1sc2ncnc(O[C@H](Cc3ccccc3OC)C(=O)O)c2c1I.
What is the InChIKey of (2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is HIYXWYXHCUGQFA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17IN2O4S/c1-3-13-15(19)14-16(20-9-21-17(14)26-13)25-12(18(22)23)8-10-6-4-5-7-11(10)24-2/h4-7,9,12H,3,8H2,1-2H3,(H,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid?
(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 484.32 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 118157157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).