2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

C29H30Cl2N4O4S — CID 167569453

About 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane

2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (PubChem CID 167569453) has the molecular formula C29H30Cl2N4O4S and a molecular weight of 601.56 g/mol. Its IUPAC name is 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• PubChem CID: 167569453
• Molecular Formula: C29H30Cl2N4O4S
• Molecular Weight: 601.56 g/mol
• Exact Mass: 600.14
• IUPAC Name: 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
• SMILES: O=C(O)c1ccc2nc(CN3CC(Cc4ccnc(COc5ccc(Cl)cc5Cl)c4)C3)n(C[C@@H]3CCO3)c2c1.S
• InChI: InChI=1S/C29H28Cl2N4O4.H2S/c30-21-2-4-27(24(31)12-21)39-17-22-10-18(5-7-32-22)9-19-13-34(14-19)16-28-33-25-3-1-20(29(36)37)11-26(25)35(28)15-23-6-8-38-23;/h1-5,7,10-12,19,23H,6,8-9,13-17H2,(H,36,37);1H2/t23-;/m0./s1
• InChIKey: FSCSFXBLMPRRPC-BQAIUKQQSA-N
• XLogP: 5.59
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The IUPAC name of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane (CID 167569453) is 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane.

What is the SMILES notation for 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The canonical SMILES for 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is O=C(O)c1ccc2nc(CN3CC(Cc4ccnc(COc5ccc(Cl)cc5Cl)c4)C3)n(C[C@@H]3CCO3)c2c1.S.

What is the InChIKey of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

The InChIKey is FSCSFXBLMPRRPC-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H28Cl2N4O4.H2S/c30-21-2-4-27(24(31)12-21)39-17-22-10-18(5-7-32-22)9-19-13-34(14-19)16-28-33-25-3-1-20(29(36)37)11-26(25)35(28)15-23-6-8-38-23;/h1-5,7,10-12,19,23H,6,8-9,13-17H2,(H,36,37);1H2/t23-;/m0./s1.

What are the key properties of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane?

2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane has a molecular weight of 601.56 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane is sourced from PubChem (CID 167569453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).