2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate

C28H33N3O6S — CID 135357455

About 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate

2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate (PubChem CID 135357455) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate.

Molecular Properties

• Compound Name: 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate
• PubChem CID: 135357455
• Molecular Formula: C28H33N3O6S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.21
• IUPAC Name: 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate
• SMILES: C#Cc1ccc(CN(CCOC(=O)O)CC2CCCCN2C(=O)NCC2=Cc3ccccc3S2(O)O)cc1
• InChI: InChI=1S/C28H33N3O6S/c1-2-21-10-12-22(13-11-21)19-30(15-16-37-28(33)34)20-24-8-5-6-14-31(24)27(32)29-18-25-17-23-7-3-4-9-26(23)38(25,35)36/h1,3-4,7,9-13,17,24,35-36H,5-6,8,14-16,18-20H2,(H,29,32)(H,33,34)
• InChIKey: JYVVACVXKUSMEQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 122.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate?

The IUPAC name of 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate (CID 135357455) is 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate.

What is the SMILES notation for 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate?

The canonical SMILES for 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate is C#Cc1ccc(CN(CCOC(=O)O)CC2CCCCN2C(=O)NCC2=Cc3ccccc3S2(O)O)cc1.

What is the InChIKey of 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate?

The InChIKey is JYVVACVXKUSMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-2-21-10-12-22(13-11-21)19-30(15-16-37-28(33)34)20-24-8-5-6-14-31(24)27(32)29-18-25-17-23-7-3-4-9-26(23)38(25,35)36/h1,3-4,7,9-13,17,24,35-36H,5-6,8,14-16,18-20H2,(H,29,32)(H,33,34).

What are the key properties of 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate?

2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate has a molecular weight of 539.65 g/mol, XLogP of 4.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate is sourced from PubChem (CID 135357455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).