(2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C50H41Cl2FN4O10S2 — CID 137498621

About (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

(2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 137498621) has the molecular formula C50H41Cl2FN4O10S2 and a molecular weight of 1011.93 g/mol. Its IUPAC name is (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 137498621
• Molecular Formula: C50H41Cl2FN4O10S2
• Molecular Weight: 1011.93 g/mol
• Exact Mass: 1010.16
• IUPAC Name: (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccc(CC[C@H](O)COS(=O)(=O)c3ccc(C)cc3)cc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4cc(Cl)c(O)c(Cl)c4)c23)C(=O)O)n1
• InChI: InChI=1S/C50H41Cl2FN4O10S2/c1-28-7-16-36(17-8-28)69(62,63)66-26-35(58)15-9-29-10-18-40(65-25-34-19-20-54-47(57-34)37-5-3-4-6-41(37)64-2)31(21-29)24-42(50(60)61)67-48-44-43(32-22-38(51)45(59)39(52)23-32)46(68-49(44)56-27-55-48)30-11-13-33(53)14-12-30/h3-8,10-14,16-23,27,35,42,58-59H,9,15,24-26H2,1-2H3,(H,60,61)/t35-,42+/m0/s1
• InChIKey: BETOCFZRRIOQBW-OFGIETDASA-N
• XLogP: 10.30
• TPSA: 200.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.93
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 137498621) is (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccc(CC[C@H](O)COS(=O)(=O)c3ccc(C)cc3)cc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4cc(Cl)c(O)c(Cl)c4)c23)C(=O)O)n1.

What is the InChIKey of (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is BETOCFZRRIOQBW-OFGIETDASA-N. The full InChI is InChI=1S/C50H41Cl2FN4O10S2/c1-28-7-16-36(17-8-28)69(62,63)66-26-35(58)15-9-29-10-18-40(65-25-34-19-20-54-47(57-34)37-5-3-4-6-41(37)64-2)31(21-29)24-42(50(60)61)67-48-44-43(32-22-38(51)45(59)39(52)23-32)46(68-49(44)56-27-55-48)30-11-13-33(53)14-12-30/h3-8,10-14,16-23,27,35,42,58-59H,9,15,24-26H2,1-2H3,(H,60,61)/t35-,42+/m0/s1.

What are the key properties of (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

(2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 1011.93 g/mol, XLogP of 10.30, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 137498621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).