(3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane

C59H65N7O9S3 — CID 158341496

About (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane

(3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane (PubChem CID 158341496) has the molecular formula C59H65N7O9S3 and a molecular weight of 1112.41 g/mol. Its IUPAC name is (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane.

Molecular Properties

• Compound Name: (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane
• PubChem CID: 158341496
• Molecular Formula: C59H65N7O9S3
• Molecular Weight: 1112.41 g/mol
• Exact Mass: 1111.40
• IUPAC Name: (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane
• SMILES: COC(=O)c1ccc2c(c1)C[C@@]1(CC2)CCN(c2nc3ccccc3[nH]2)C1=O.COC(=O)c1ccc2c(c1)C[C@]1(CCNC1=O)CC2.O=C(CO)c1ccc2c(c1)C[C@@]1(CC2)CCN(c2nc3ccccc3[nH]2)C1=O.S.S.S
• InChI: InChI=1S/2C22H21N3O3.C15H17NO3.3H2S/c1-28-19(26)15-7-6-14-8-9-22(13-16(14)12-15)10-11-25(20(22)27)21-23-17-4-2-3-5-18(17)24-21;26-13-19(27)15-6-5-14-7-8-22(12-16(14)11-15)9-10-25(20(22)28)21-23-17-3-1-2-4-18(17)24-21;1-19-13(17)11-3-2-10-4-5-15(9-12(10)8-11)6-7-16-14(15)18;;;/h2-7,12H,8-11,13H2,1H3,(H,23,24);1-6,11,26H,7-10,12-13H2,(H,23,24);2-3,8H,4-7,9H2,1H3,(H,16,18);3*1H2/t2*22-;15-;;;/m111.../s1
• InChIKey: GRFHLCZWCAPYIL-MFSAMVHWSA-N
• XLogP: 7.72
• TPSA: 216.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.41
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane?

The IUPAC name of (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane (CID 158341496) is (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane.

What is the SMILES notation for (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane?

The canonical SMILES for (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane is COC(=O)c1ccc2c(c1)C[C@@]1(CC2)CCN(c2nc3ccccc3[nH]2)C1=O.COC(=O)c1ccc2c(c1)C[C@]1(CCNC1=O)CC2.O=C(CO)c1ccc2c(c1)C[C@@]1(CC2)CCN(c2nc3ccccc3[nH]2)C1=O.S.S.S.

What is the InChIKey of (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane?

The InChIKey is GRFHLCZWCAPYIL-MFSAMVHWSA-N. The full InChI is InChI=1S/2C22H21N3O3.C15H17NO3.3H2S/c1-28-19(26)15-7-6-14-8-9-22(13-16(14)12-15)10-11-25(20(22)27)21-23-17-4-2-3-5-18(17)24-21;26-13-19(27)15-6-5-14-7-8-22(12-16(14)11-15)9-10-25(20(22)28)21-23-17-3-1-2-4-18(17)24-21;1-19-13(17)11-3-2-10-4-5-15(9-12(10)8-11)6-7-16-14(15)18;;;/h2-7,12H,8-11,13H2,1H3,(H,23,24);1-6,11,26H,7-10,12-13H2,(H,23,24);2-3,8H,4-7,9H2,1H3,(H,16,18);3*1H2/t2*22-;15-;;;/m111.../s1.

What are the key properties of (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane?

(3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane has a molecular weight of 1112.41 g/mol, XLogP of 7.72, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1'-(1H-benzimidazol-2-yl)-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;methyl (7S)-1'-(1H-benzimidazol-2-yl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;sulfane is sourced from PubChem (CID 158341496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).