6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid

C25H29NO5S — CID 121270187

About 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270187) has the molecular formula C25H29NO5S and a molecular weight of 456.58 g/mol. Its IUPAC name is 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 121270187
• Molecular Formula: C25H29NO5S
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.18
• IUPAC Name: 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)s1
• InChI: InChI=1S/C25H29NO5S/c1-18(2)26(25(29)23-14-13-22(32-23)21-11-8-16-31-21)17-19-9-5-6-10-20(19)30-15-7-3-4-12-24(27)28/h5-6,8-11,13-14,16,18H,3-4,7,12,15,17H2,1-2H3,(H,27,28)/i18D
• InChIKey: HPMZZTYZUSPXDZ-VAAKKRCDSA-N
• XLogP: 6.08
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid (CID 121270187) is 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid is [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)s1.

What is the InChIKey of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?

The InChIKey is HPMZZTYZUSPXDZ-VAAKKRCDSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-18(2)26(25(29)23-14-13-22(32-23)21-11-8-16-31-21)17-19-9-5-6-10-20(19)30-15-7-3-4-12-24(27)28/h5-6,8-11,13-14,16,18H,3-4,7,12,15,17H2,1-2H3,(H,27,28)/i18D.

What are the key properties of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?

6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 456.58 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).