5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid

C27H30F2NO7PS2 — CID 169218934

About 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid

5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 169218934) has the molecular formula C27H30F2NO7PS2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 169218934
• Molecular Formula: C27H30F2NO7PS2
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.12
• IUPAC Name: 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
• SMILES: CC(C)CC(=O)SCCOP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)C(F)(F)c1ccc2sc(C(=O)O)cc2c1
• InChI: InChI=1S/C27H30F2NO7PS2/c1-17(2)13-24(31)39-12-11-37-38(35,30-18(3)26(34)36-16-19-7-5-4-6-8-19)27(28,29)21-9-10-22-20(14-21)15-23(40-22)25(32)33/h4-10,14-15,17-18H,11-13,16H2,1-3H3,(H,30,35)(H,32,33)/t18-,38?/m0/s1
• InChIKey: IMWUOBAZQPPBRS-GXWMPHIDSA-N
• XLogP: 6.89
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (CID 169218934) is 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is CC(C)CC(=O)SCCOP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)C(F)(F)c1ccc2sc(C(=O)O)cc2c1.

What is the InChIKey of 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?

The InChIKey is IMWUOBAZQPPBRS-GXWMPHIDSA-N. The full InChI is InChI=1S/C27H30F2NO7PS2/c1-17(2)13-24(31)39-12-11-37-38(35,30-18(3)26(34)36-16-19-7-5-4-6-8-19)27(28,29)21-9-10-22-20(14-21)15-23(40-22)25(32)33/h4-10,14-15,17-18H,11-13,16H2,1-3H3,(H,30,35)(H,32,33)/t18-,38?/m0/s1.

What are the key properties of 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?

5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 613.64 g/mol, XLogP of 6.89, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 169218934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).