tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane

C23H34FN5O3S3 — CID 158780151

About tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane

tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane (PubChem CID 158780151) has the molecular formula C23H34FN5O3S3 and a molecular weight of 543.76 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane
• PubChem CID: 158780151
• Molecular Formula: C23H34FN5O3S3
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.18
• IUPAC Name: tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane
• SMILES: CCc1cc2c(N3CC4(CN(C(=O)[C@@H]5C[C@H](F)CN5C(=O)OC(C)(C)C)C4)C3)ncnc2s1.S.S
• InChI: InChI=1S/C23H30FN5O3S.2H2S/c1-5-15-7-16-18(25-13-26-19(16)33-15)27-9-23(10-27)11-28(12-23)20(30)17-6-14(24)8-29(17)21(31)32-22(2,3)4;;/h7,13-14,17H,5-6,8-12H2,1-4H3;2*1H2/t14-,17-;;/m0../s1
• InChIKey: IQYVIHRBSQLODQ-YHOFXEKLSA-N
• XLogP: 3.48
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane?

The IUPAC name of tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane (CID 158780151) is tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane.

What is the SMILES notation for tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane?

The canonical SMILES for tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane is CCc1cc2c(N3CC4(CN(C(=O)[C@@H]5C[C@H](F)CN5C(=O)OC(C)(C)C)C4)C3)ncnc2s1.S.S.

What is the InChIKey of tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane?

The InChIKey is IQYVIHRBSQLODQ-YHOFXEKLSA-N. The full InChI is InChI=1S/C23H30FN5O3S.2H2S/c1-5-15-7-16-18(25-13-26-19(16)33-15)27-9-23(10-27)11-28(12-23)20(30)17-6-14(24)8-29(17)21(31)32-22(2,3)4;;/h7,13-14,17H,5-6,8-12H2,1-4H3;2*1H2/t14-,17-;;/m0../s1.

What are the key properties of tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane?

tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane has a molecular weight of 543.76 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 158780151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).