2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H35ClN4O5S — CID 174332120

About 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 174332120) has the molecular formula C33H35ClN4O5S and a molecular weight of 635.19 g/mol. Its IUPAC name is 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 174332120
• Molecular Formula: C33H35ClN4O5S
• Molecular Weight: 635.19 g/mol
• Exact Mass: 634.20
• IUPAC Name: 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC(=O)c1cc(Cl)c(COc2ccc3c(n2)C2CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC2CCC3)s1
• InChI: InChI=1S/C33H35ClN4O5S/c1-19(39)28-14-25(34)29(44-28)18-43-31-8-6-20-3-2-4-22-15-37(11-9-24(22)32(20)36-31)17-30-35-26-7-5-21(33(40)41)13-27(26)38(30)16-23-10-12-42-23/h5-8,13-14,22-24H,2-4,9-12,15-18H2,1H3,(H,40,41)/t22?,23-,24?/m0/s1
• InChIKey: YLYNXZCNDOELDH-WLXPTCNVSA-N
• XLogP: 6.36
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.19
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 174332120) is 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC(=O)c1cc(Cl)c(COc2ccc3c(n2)C2CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC2CCC3)s1.

What is the InChIKey of 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is YLYNXZCNDOELDH-WLXPTCNVSA-N. The full InChI is InChI=1S/C33H35ClN4O5S/c1-19(39)28-14-25(34)29(44-28)18-43-31-8-6-20-3-2-4-22-15-37(11-9-24(22)32(20)36-31)17-30-35-26-7-5-21(33(40)41)13-27(26)38(30)16-23-10-12-42-23/h5-8,13-14,22-24H,2-4,9-12,15-18H2,1H3,(H,40,41)/t22?,23-,24?/m0/s1.

What are the key properties of 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 635.19 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174332120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).