tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate

C47H47BrCl2N2O10S2 — CID 138609404

About tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate

tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate (PubChem CID 138609404) has the molecular formula C47H47BrCl2N2O10S2 and a molecular weight of 1014.84 g/mol. Its IUPAC name is tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate
• PubChem CID: 138609404
• Molecular Formula: C47H47BrCl2N2O10S2
• Molecular Weight: 1014.84 g/mol
• Exact Mass: 1012.12
• IUPAC Name: tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]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(Br)sc3ncnc(OC(Cc4cc(O)ccc4OCc4ccccc4)C(=O)OC(C)(C)C)c23)c(C)c1Cl
• InChI: InChI=1S/C47H47BrCl2N2O10S2/c1-8-20-57-24-33(25-59-64(55,56)34-17-14-27(2)15-18-34)60-42-40(49)28(3)37(29(4)41(42)50)38-39-44(51-26-52-45(39)63-43(38)48)61-36(46(54)62-47(5,6)7)22-31-21-32(53)16-19-35(31)58-23-30-12-10-9-11-13-30/h8-19,21,26,33,36,53H,1,20,22-25H2,2-7H3/t33-,36?/m1/s1
• InChIKey: LTLNIOGZWJBNCV-GHJZRCEGSA-N
• XLogP: 11.32
• TPSA: 152.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.84
LogP ≤ 5	11.32
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-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate?

The IUPAC name of tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate (CID 138609404) is tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate.

What is the SMILES notation for tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate?

The canonical SMILES for tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]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(Br)sc3ncnc(OC(Cc4cc(O)ccc4OCc4ccccc4)C(=O)OC(C)(C)C)c23)c(C)c1Cl.

What is the InChIKey of tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate?

The InChIKey is LTLNIOGZWJBNCV-GHJZRCEGSA-N. The full InChI is InChI=1S/C47H47BrCl2N2O10S2/c1-8-20-57-24-33(25-59-64(55,56)34-17-14-27(2)15-18-34)60-42-40(49)28(3)37(29(4)41(42)50)38-39-44(51-26-52-45(39)63-43(38)48)61-36(46(54)62-47(5,6)7)22-31-21-32(53)16-19-35(31)58-23-30-12-10-9-11-13-30/h8-19,21,26,33,36,53H,1,20,22-25H2,2-7H3/t33-,36?/m1/s1.

What are the key properties of tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate?

tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate has a molecular weight of 1014.84 g/mol, XLogP of 11.32, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-bromo-5-[3,5-dichloro-2,6-dimethyl-4-[(2R)-1-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropan-2-yl]oxyphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(5-hydroxy-2-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 138609404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).