2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid

C30H22F2N4O4S — CID 171433834

About 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 171433834) has the molecular formula C30H22F2N4O4S and a molecular weight of 572.59 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 171433834
• Molecular Formula: C30H22F2N4O4S
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.13
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(COc2cccc(-c3cc(F)c(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cc1
• InChI: InChI=1S/C30H22F2N4O4S/c1-33-19-7-5-17(6-8-19)16-40-28-4-2-3-24(34-28)21-13-22(31)18(11-23(21)32)12-27-35-29-25(14-26(41-29)30(37)38)36(27)15-20-9-10-39-20/h2-8,11,13-14,20H,9-10,12,15-16H2,(H,37,38)/t20-/m0/s1
• InChIKey: VVXBHPYITGGZKS-FQEVSTJZSA-N
• XLogP: 6.65
• TPSA: 90.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid (CID 171433834) is 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid is [C-]#[N+]c1ccc(COc2cccc(-c3cc(F)c(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cc1.

What is the InChIKey of 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The InChIKey is VVXBHPYITGGZKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H22F2N4O4S/c1-33-19-7-5-17(6-8-19)16-40-28-4-2-3-24(34-28)21-13-22(31)18(11-23(21)32)12-27-35-29-25(14-26(41-29)30(37)38)36(27)15-20-9-10-39-20/h2-8,11,13-14,20H,9-10,12,15-16H2,(H,37,38)/t20-/m0/s1.

What are the key properties of 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 572.59 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 171433834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).