methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate

C24H21ClF2N2O3S — CID 89371821

About methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate

methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 89371821) has the molecular formula C24H21ClF2N2O3S and a molecular weight of 490.96 g/mol. Its IUPAC name is methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate
• PubChem CID: 89371821
• Molecular Formula: C24H21ClF2N2O3S
• Molecular Weight: 490.96 g/mol
• Exact Mass: 490.09
• IUPAC Name: methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-n2cnc3ccc(CCl)cc32)cc1O[C@H](C)c1ccccc1C(C)(F)F
• InChI: InChI=1S/C24H21ClF2N2O3S/c1-14(16-6-4-5-7-17(16)24(2,26)27)32-20-11-21(33-22(20)23(30)31-3)29-13-28-18-9-8-15(12-25)10-19(18)29/h4-11,13-14H,12H2,1-3H3/t14-/m1/s1
• InChIKey: QXVAARRHDPXILM-CQSZACIVSA-N
• XLogP: 6.86
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.96
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 89371821) is methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3ccc(CCl)cc32)cc1O[C@H](C)c1ccccc1C(C)(F)F.

What is the InChIKey of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The InChIKey is QXVAARRHDPXILM-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21ClF2N2O3S/c1-14(16-6-4-5-7-17(16)24(2,26)27)32-20-11-21(33-22(20)23(30)31-3)29-13-28-18-9-8-15(12-25)10-19(18)29/h4-11,13-14H,12H2,1-3H3/t14-/m1/s1.

What are the key properties of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate?

methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 490.96 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 89371821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).