sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate

C64H76BrN12NaO7S3 — CID 167658873

About sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate

sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate (PubChem CID 167658873) has the molecular formula C64H76BrN12NaO7S3 and a molecular weight of 1324.48 g/mol. Its IUPAC name is sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate.

Molecular Properties

• Compound Name: sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate
• PubChem CID: 167658873
• Molecular Formula: C64H76BrN12NaO7S3
• Molecular Weight: 1324.48 g/mol
• Exact Mass: 1322.42
• IUPAC Name: sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate
• SMILES: CCOC(=O)CCS.CCOC(=O)CCSc1cnc(N2[C@@H]3CC[C@H]2CC2(C3)Oc3ccccc3[C@H]2N)cn1.N[C@@H]1c2ccccc2OC12C[C@H]1CC[C@@H](C2)N1c1cnc(Br)cn1.N[C@@H]1c2ccccc2OC12C[C@H]1CC[C@@H](C2)N1c1cnc([S-])cn1.[Na+]
• InChI: InChI=1S/C23H28N4O3S.C18H19BrN4O.C18H20N4OS.C5H10O2S.Na/c1-2-29-21(28)9-10-31-20-14-25-19(13-26-20)27-15-7-8-16(27)12-23(11-15)22(24)17-5-3-4-6-18(17)30-23;19-15-9-22-16(10-21-15)23-11-5-6-12(23)8-18(7-11)17(20)13-3-1-2-4-14(13)24-18;19-17-13-3-1-2-4-14(13)23-18(17)7-11-5-6-12(8-18)22(11)15-9-21-16(24)10-20-15;1-2-7-5(6)3-4-8;/h3-6,13-16,22H,2,7-12,24H2,1H3;1-4,9-12,17H,5-8,20H2;1-4,9-12,17H,5-8,19H2,(H,21,24);8H,2-4H2,1H3;/q;;;;+1/p-1/t15-,16+,22-,23?;2*11-,12+,17-,18?;;/m111../s1
• InChIKey: RQXDPJCYGPMMCK-DZJVGCTASA-M
• XLogP: 6.90
• TPSA: 245.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.48
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate?

The IUPAC name of sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate (CID 167658873) is sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate.

What is the SMILES notation for sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate?

The canonical SMILES for sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate is CCOC(=O)CCS.CCOC(=O)CCSc1cnc(N2[C@@H]3CC[C@H]2CC2(C3)Oc3ccccc3[C@H]2N)cn1.N[C@@H]1c2ccccc2OC12C[C@H]1CC[C@@H](C2)N1c1cnc(Br)cn1.N[C@@H]1c2ccccc2OC12C[C@H]1CC[C@@H](C2)N1c1cnc([S-])cn1.[Na+].

What is the InChIKey of sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate?

The InChIKey is RQXDPJCYGPMMCK-DZJVGCTASA-M. The full InChI is InChI=1S/C23H28N4O3S.C18H19BrN4O.C18H20N4OS.C5H10O2S.Na/c1-2-29-21(28)9-10-31-20-14-25-19(13-26-20)27-15-7-8-16(27)12-23(11-15)22(24)17-5-3-4-6-18(17)30-23;19-15-9-22-16(10-21-15)23-11-5-6-12(23)8-18(7-11)17(20)13-3-1-2-4-14(13)24-18;19-17-13-3-1-2-4-14(13)23-18(17)7-11-5-6-12(8-18)22(11)15-9-21-16(24)10-20-15;1-2-7-5(6)3-4-8;/h3-6,13-16,22H,2,7-12,24H2,1H3;1-4,9-12,17H,5-8,20H2;1-4,9-12,17H,5-8,19H2,(H,21,24);8H,2-4H2,1H3;/q;;;;+1/p-1/t15-,16+,22-,23?;2*11-,12+,17-,18?;;/m111../s1.

What are the key properties of sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate?

sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate has a molecular weight of 1324.48 g/mol, XLogP of 6.90, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate is sourced from PubChem (CID 167658873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).