2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate

C23H27BrN2O5S — CID 172834223

About 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate

2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate (PubChem CID 172834223) has the molecular formula C23H27BrN2O5S and a molecular weight of 523.45 g/mol. Its IUPAC name is 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate
• PubChem CID: 172834223
• Molecular Formula: C23H27BrN2O5S
• Molecular Weight: 523.45 g/mol
• Exact Mass: 522.08
• IUPAC Name: 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate
• SMILES: C[s+]1c(Br)c(C(C)(C)C)c2c(=O)n(C(C)(C)C(=O)[O-])c(=O)n(C[C@@H](O)c3ccccc3)c21
• InChI: InChI=1S/C23H27BrN2O5S/c1-22(2,3)16-15-18(28)26(23(4,5)20(29)30)21(31)25(19(15)32(6)17(16)24)12-14(27)13-10-8-7-9-11-13/h7-11,14,27H,12H2,1-6H3/t14-,32?/m1/s1
• InChIKey: VXWYJVIJCDHREB-BUBDEBHSSA-N
• XLogP: 2.73
• TPSA: 104.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.45
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate?

The IUPAC name of 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate (CID 172834223) is 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate.

What is the SMILES notation for 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate?

The canonical SMILES for 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate is C[s+]1c(Br)c(C(C)(C)C)c2c(=O)n(C(C)(C)C(=O)[O-])c(=O)n(C[C@@H](O)c3ccccc3)c21.

What is the InChIKey of 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate?

The InChIKey is VXWYJVIJCDHREB-BUBDEBHSSA-N. The full InChI is InChI=1S/C23H27BrN2O5S/c1-22(2,3)16-15-18(28)26(23(4,5)20(29)30)21(31)25(19(15)32(6)17(16)24)12-14(27)13-10-8-7-9-11-13/h7-11,14,27H,12H2,1-6H3/t14-,32?/m1/s1.

What are the key properties of 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate?

2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate has a molecular weight of 523.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]-7-methyl-2,4-dioxothieno[2,3-d]pyrimidin-7-ium-3-yl]-2-methylpropanoate is sourced from PubChem (CID 172834223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).