4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile

C23H24ClN5O3S — CID 129202309

About 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile

4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 129202309) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile
• PubChem CID: 129202309
• Molecular Formula: C23H24ClN5O3S
• Molecular Weight: 486.00 g/mol
• Exact Mass: 485.13
• IUPAC Name: 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile
• SMILES: N#CCCCn1c(CN2C(=O)C3(CCS(O)(O)CC3)c3ccncc32)nc2cc(Cl)ccc21
• InChI: InChI=1S/C23H24ClN5O3S/c24-16-3-4-19-18(13-16)27-21(28(19)10-2-1-8-25)15-29-20-14-26-9-5-17(20)23(22(29)30)6-11-33(31,32)12-7-23/h3-5,9,13-14,31-32H,1-2,6-7,10-12,15H2
• InChIKey: BJVDKIHFFNQXGQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 115.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.00
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile?

The IUPAC name of 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile (CID 129202309) is 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile.

What is the SMILES notation for 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile?

The canonical SMILES for 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile is N#CCCCn1c(CN2C(=O)C3(CCS(O)(O)CC3)c3ccncc32)nc2cc(Cl)ccc21.

What is the InChIKey of 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile?

The InChIKey is BJVDKIHFFNQXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c24-16-3-4-19-18(13-16)27-21(28(19)10-2-1-8-25)15-29-20-14-26-9-5-17(20)23(22(29)30)6-11-33(31,32)12-7-23/h3-5,9,13-14,31-32H,1-2,6-7,10-12,15H2.

What are the key properties of 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile?

4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 486.00 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 129202309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).