2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C54H49FN4O11S2 — CID 155045780

About 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 155045780) has the molecular formula C54H49FN4O11S2 and a molecular weight of 1013.13 g/mol. Its IUPAC name is 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 155045780
• Molecular Formula: C54H49FN4O11S2
• Molecular Weight: 1013.13 g/mol
• Exact Mass: 1012.28
• IUPAC Name: 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: C=CCOCC(COS(=O)(=O)c1ccc(C)cc1)Oc1cc(C)c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4cc(O)ccc4OCc4ccnc(-c5ccccc5OC)n4)C(=O)O)c23)c(C)c1
• InChI: InChI=1S/C54H49FN4O11S2/c1-6-23-66-29-41(30-68-72(63,64)42-18-11-32(2)12-19-42)69-40-24-33(3)47(34(4)25-40)48-49-52(57-31-58-53(49)71-50(48)35-13-15-37(55)16-14-35)70-46(54(61)62)27-36-26-39(60)17-20-44(36)67-28-38-21-22-56-51(59-38)43-9-7-8-10-45(43)65-5/h6-22,24-26,31,41,46,60H,1,23,27-30H2,2-5H3,(H,61,62)
• InChIKey: MMZBDEBEVSJBEB-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 198.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.13
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 155045780) is 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is C=CCOCC(COS(=O)(=O)c1ccc(C)cc1)Oc1cc(C)c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4cc(O)ccc4OCc4ccnc(-c5ccccc5OC)n4)C(=O)O)c23)c(C)c1.

What is the InChIKey of 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is MMZBDEBEVSJBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49FN4O11S2/c1-6-23-66-29-41(30-68-72(63,64)42-18-11-32(2)12-19-42)69-40-24-33(3)47(34(4)25-40)48-49-52(57-31-58-53(49)71-50(48)35-13-15-37(55)16-14-35)70-46(54(61)62)27-36-26-39(60)17-20-44(36)67-28-38-21-22-56-51(59-38)43-9-7-8-10-45(43)65-5/h6-22,24-26,31,41,46,60H,1,23,27-30H2,2-5H3,(H,61,62).

What are the key properties of 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 1013.13 g/mol, XLogP of 10.27, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2,6-dimethyl-4-[1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155045780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).