tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate

C53H51Cl2FN2O10S2 — CID 138609406

About tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate

tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate (PubChem CID 138609406) has the molecular formula C53H51Cl2FN2O10S2 and a molecular weight of 1030.03 g/mol. Its IUPAC name is tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate
• PubChem CID: 138609406
• Molecular Formula: C53H51Cl2FN2O10S2
• Molecular Weight: 1030.03 g/mol
• Exact Mass: 1028.23
• IUPAC Name: tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate
• SMILES: C=CCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)Oc1c(Cl)c(C)c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4cc(O)ccc4OCc4ccccc4)C(=O)OC(C)(C)C)c23)c(C)c1Cl
• InChI: InChI=1S/C53H51Cl2FN2O10S2/c1-8-24-63-28-39(29-65-70(61,62)40-21-14-31(2)15-22-40)66-48-46(54)32(3)43(33(4)47(48)55)44-45-50(57-30-58-51(45)69-49(44)35-16-18-37(56)19-17-35)67-42(52(60)68-53(5,6)7)26-36-25-38(59)20-23-41(36)64-27-34-12-10-9-11-13-34/h8-23,25,30,39,42,59H,1,24,26-29H2,2-7H3/t39-,42?/m1/s1
• InChIKey: NNZZBAQJGDKQRD-SJGWSWOZSA-N
• XLogP: 12.37
• TPSA: 152.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.03
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate?

The IUPAC name of tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate (CID 138609406) is tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate.

What is the SMILES notation for tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate?

The canonical SMILES for tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate is C=CCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)Oc1c(Cl)c(C)c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4cc(O)ccc4OCc4ccccc4)C(=O)OC(C)(C)C)c23)c(C)c1Cl.

What is the InChIKey of tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate?

The InChIKey is NNZZBAQJGDKQRD-SJGWSWOZSA-N. The full InChI is InChI=1S/C53H51Cl2FN2O10S2/c1-8-24-63-28-39(29-65-70(61,62)40-21-14-31(2)15-22-40)66-48-46(54)32(3)43(33(4)47(48)55)44-45-50(57-30-58-51(45)69-49(44)35-16-18-37(56)19-17-35)67-42(52(60)68-53(5,6)7)26-36-25-38(59)20-23-41(36)64-27-34-12-10-9-11-13-34/h8-23,25,30,39,42,59H,1,24,26-29H2,2-7H3/t39-,42?/m1/s1.

What are the key properties of tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate?

tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate has a molecular weight of 1030.03 g/mol, XLogP of 12.37, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-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-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 138609406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).