(2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid

C25H23ClN2O5S — CID 118156974

IUPAC(2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
SMILESCCc1sc2ncnc(O[C@@H](Cc3ccccc3OC)C(=O)O)c2c1-c1ccc(O)c(Cl)c1C
InChIInChI=1S/C25H23ClN2O5S/c1-4-19-20(15-9-10-16(29)22(26)13(15)2)21-23(27-12-28-24(21)34-19)33-18(25(30)31)11-14-7-5-6-8-17(14)32-3/h5-10,12,18,29H,4,11H2,1-3H3,(H,30,31)/t18-/m0/s1
InChIKeyWNSBTORDDGDVAS-SFHVURJKSA-N
MW498.99 g/mol
LogP5.67
Rot. Bonds8

About (2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid

(2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid (PubChem CID 118156974) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is (2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
PubChem CID118156974
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name(2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
SMILESCCc1sc2ncnc(O[C@@H](Cc3ccccc3OC)C(=O)O)c2c1-c1ccc(O)c(Cl)c1C
InChIInChI=1S/C25H23ClN2O5S/c1-4-19-20(15-9-10-16(29)22(26)13(15)2)21-23(27-12-28-24(21)34-19)33-18(25(30)31)11-14-7-5-6-8-17(14)32-3/h5-10,12,18,29H,4,11H2,1-3H3,(H,30,31)/t18-/m0/s1
InChIKeyWNSBTORDDGDVAS-SFHVURJKSA-N
XLogP5.67
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
(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
ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate
CID 131742843
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
(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-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid
CID 138706373
(2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
CID 118157140
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-chlorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
CID 175659501
ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate
CID 140678088
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid
CID 162661443
(2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid
CID 118157461
2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
CID 175659242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of (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) is (2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid is CCc1sc2ncnc(O[C@@H](Cc3ccccc3OC)C(=O)O)c2c1-c1ccc(O)c(Cl)c1C.
What is the InChIKey of (2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is WNSBTORDDGDVAS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-4-19-20(15-9-10-16(29)22(26)13(15)2)21-23(27-12-28-24(21)34-19)33-18(25(30)31)11-14-7-5-6-8-17(14)32-3/h5-10,12,18,29H,4,11H2,1-3H3,(H,30,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid?
(2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 498.99 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 118156974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).