2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C48H44ClFN4O11S2 — CID 155045825

IUPAC2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)OCC(CO)Oc2ccc(-c3c(-c4ccc(F)cc4)sc4ncnc(OC(Cc5cc(O)c(C)cc5OCc5ccnc(C6CCCO6)n5)C(=O)O)c34)c(C)c2Cl)cc1
InChIInChI=1S/C48H44ClFN4O11S2/c1-26-6-12-34(13-7-26)67(59,60)63-24-33(22-55)64-37-15-14-35(28(3)43(37)49)41-42-46(52-25-53-47(42)66-44(41)29-8-10-31(50)11-9-29)65-40(48(57)58)21-30-20-36(56)27(2)19-39(30)62-23-32-16-17-51-45(54-32)38-5-4-18-61-38/h6-17,19-20,25,33,38,40,55-56H,4-5,18,21-24H2,1-3H3,(H,57,58)
InChIKeyUBGKTZWYZKFUJH-UHFFFAOYSA-N
MW971.48 g/mol
LogP8.89
Rot. Bonds18

About 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 155045825) has the molecular formula C48H44ClFN4O11S2 and a molecular weight of 971.48 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID155045825
Molecular FormulaC48H44ClFN4O11S2
Molecular Weight971.48 g/mol
Exact Mass970.21
IUPAC Name2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)OCC(CO)Oc2ccc(-c3c(-c4ccc(F)cc4)sc4ncnc(OC(Cc5cc(O)c(C)cc5OCc5ccnc(C6CCCO6)n5)C(=O)O)c34)c(C)c2Cl)cc1
InChIInChI=1S/C48H44ClFN4O11S2/c1-26-6-12-34(13-7-26)67(59,60)63-24-33(22-55)64-37-15-14-35(28(3)43(37)49)41-42-46(52-25-53-47(42)66-44(41)29-8-10-31(50)11-9-29)65-40(48(57)58)21-30-20-36(56)27(2)19-39(30)62-23-32-16-17-51-45(54-32)38-5-4-18-61-38/h6-17,19-20,25,33,38,40,55-56H,4-5,18,21-24H2,1-3H3,(H,57,58)
InChIKeyUBGKTZWYZKFUJH-UHFFFAOYSA-N
XLogP8.89
TPSA209.61 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.48
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 155045825) is 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)OCC(CO)Oc2ccc(-c3c(-c4ccc(F)cc4)sc4ncnc(OC(Cc5cc(O)c(C)cc5OCc5ccnc(C6CCCO6)n5)C(=O)O)c34)c(C)c2Cl)cc1.
What is the InChIKey of 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is UBGKTZWYZKFUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44ClFN4O11S2/c1-26-6-12-34(13-7-26)67(59,60)63-24-33(22-55)64-37-15-14-35(28(3)43(37)49)41-42-46(52-25-53-47(42)66-44(41)29-8-10-31(50)11-9-29)65-40(48(57)58)21-30-20-36(56)27(2)19-39(30)62-23-32-16-17-51-45(54-32)38-5-4-18-61-38/h6-17,19-20,25,33,38,40,55-56H,4-5,18,21-24H2,1-3H3,(H,57,58).
What are the key properties of 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 971.48 g/mol, XLogP of 8.89, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155045825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).