[4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate

C29H32N2O4S — CID 27523748

About [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate

[4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate (PubChem CID 27523748) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate
• PubChem CID: 27523748
• Molecular Formula: C29H32N2O4S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.21
• IUPAC Name: [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate
• SMILES: CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C29H32N2O4S/c1-5-34-22-15-18(11-14-21(22)35-28(33)17-9-7-6-8-10-17)25-30-26(32)24-20-13-12-19(29(2,3)4)16-23(20)36-27(24)31-25/h6-11,14-15,19,25,31H,5,12-13,16H2,1-4H3,(H,30,32)/t19-,25-/m1/s1
• InChIKey: YPKRJLJFXSRFLB-KBMIEXCESA-N
• XLogP: 6.37
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate?

The IUPAC name of [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate (CID 27523748) is [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate.

What is the SMILES notation for [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate?

The canonical SMILES for [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate is CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate?

The InChIKey is YPKRJLJFXSRFLB-KBMIEXCESA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-5-34-22-15-18(11-14-21(22)35-28(33)17-9-7-6-8-10-17)25-30-26(32)24-20-13-12-19(29(2,3)4)16-23(20)36-27(24)31-25/h6-11,14-15,19,25,31H,5,12-13,16H2,1-4H3,(H,30,32)/t19-,25-/m1/s1.

What are the key properties of [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate?

[4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate has a molecular weight of 504.65 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 27523748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).