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

C40H32Cl2N4O6S2 — CID 175658676

IUPACethyl (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
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(Cl)s3)c(-c3ccc(O)c(Cl)c3C)c12
InChIInChI=1S/C40H32Cl2N4O6S2/c1-4-50-40(48)30(19-23-9-5-7-11-28(23)51-20-24-17-18-43-37(46-24)26-10-6-8-12-29(26)49-3)52-38-34-33(25-13-14-27(47)35(42)22(25)2)36(31-15-16-32(41)53-31)54-39(34)45-21-44-38/h5-18,21,30,47H,4,19-20H2,1-3H3/t30-/m1/s1
InChIKeyJFYXUMMZGFPRMH-SSEXGKCCSA-N
MW799.76 g/mol
LogP10.01
Rot. Bonds13

About 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

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 (PubChem CID 175658676) has the molecular formula C40H32Cl2N4O6S2 and a molecular weight of 799.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID175658676
Molecular FormulaC40H32Cl2N4O6S2
Molecular Weight799.76 g/mol
Exact Mass798.11
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(Cl)s3)c(-c3ccc(O)c(Cl)c3C)c12
InChIInChI=1S/C40H32Cl2N4O6S2/c1-4-50-40(48)30(19-23-9-5-7-11-28(23)51-20-24-17-18-43-37(46-24)26-10-6-8-12-29(26)49-3)52-38-34-33(25-13-14-27(47)35(42)22(25)2)36(31-15-16-32(41)53-31)54-39(34)45-21-44-38/h5-18,21,30,47H,4,19-20H2,1-3H3/t30-/m1/s1
InChIKeyJFYXUMMZGFPRMH-SSEXGKCCSA-N
XLogP10.01
TPSA125.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.76
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155324747
3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid
CID 155320117
(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
ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
CID 175808511
2-[5-[3-chloro-2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 138706386
(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-[[2-(2-methylphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 162653128
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
(2R)-2-[5-[3-chloro-2-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 118157336
[4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate
CID 146216081
(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-[(2-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
CID 162665022
ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate
CID 140678082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(Cl)s3)c(-c3ccc(O)c(Cl)c3C)c12.
What is the InChIKey of 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?
The InChIKey is JFYXUMMZGFPRMH-SSEXGKCCSA-N. The full InChI is InChI=1S/C40H32Cl2N4O6S2/c1-4-50-40(48)30(19-23-9-5-7-11-28(23)51-20-24-17-18-43-37(46-24)26-10-6-8-12-29(26)49-3)52-38-34-33(25-13-14-27(47)35(42)22(25)2)36(31-15-16-32(41)53-31)54-39(34)45-21-44-38/h5-18,21,30,47H,4,19-20H2,1-3H3/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 799.76 g/mol, XLogP of 10.01, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175658676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).