2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane

C26H34N2O7S2 — CID 157193052

About 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane

2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane (PubChem CID 157193052) has the molecular formula C26H34N2O7S2 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane.

Molecular Properties

• Compound Name: 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane
• PubChem CID: 157193052
• Molecular Formula: C26H34N2O7S2
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane
• SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OC(C)(C)C)c1ccccc1.S
• InChI: InChI=1S/C26H32N2O7S.H2S/c1-8-34-22(30)19-15(2)18-20(29)28(26(6,7)23(31)32)24(33)27(21(18)36-19)14-17(35-25(3,4)5)16-12-10-9-11-13-16;/h9-13,17H,8,14H2,1-7H3,(H,31,32);1H2/t17-;/m1./s1
• InChIKey: APXQHWGVYQXYDW-UNTBIKODSA-N
• XLogP: 4.20
• TPSA: 116.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane?

The IUPAC name of 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane (CID 157193052) is 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane.

What is the SMILES notation for 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane?

The canonical SMILES for 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane is CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OC(C)(C)C)c1ccccc1.S.

What is the InChIKey of 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane?

The InChIKey is APXQHWGVYQXYDW-UNTBIKODSA-N. The full InChI is InChI=1S/C26H32N2O7S.H2S/c1-8-34-22(30)19-15(2)18-20(29)28(26(6,7)23(31)32)24(33)27(21(18)36-19)14-17(35-25(3,4)5)16-12-10-9-11-13-16;/h9-13,17H,8,14H2,1-7H3,(H,31,32);1H2/t17-;/m1./s1.

What are the key properties of 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane?

2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane has a molecular weight of 550.70 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane is sourced from PubChem (CID 157193052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).