[2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

C20H29FNO4PS — CID 10071297

IUPAC[2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(CCCCCc2ccc(F)cc2)s1)COP(=O)(O)O
InChIInChI=1S/C20H29FNO4PS/c1-20(22,15-26-27(23,24)25)14-13-19-12-11-18(28-19)6-4-2-3-5-16-7-9-17(21)10-8-16/h7-12H,2-6,13-15,22H2,1H3,(H2,23,24,25)
InChIKeyFBLWDDWXLWHAMK-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.60
Rot. Bonds12

About [2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 10071297) has the molecular formula C20H29FNO4PS and a molecular weight of 429.49 g/mol. Its IUPAC name is [2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID10071297
Molecular FormulaC20H29FNO4PS
Molecular Weight429.49 g/mol
Exact Mass429.15
IUPAC Name[2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(CCCCCc2ccc(F)cc2)s1)COP(=O)(O)O
InChIInChI=1S/C20H29FNO4PS/c1-20(22,15-26-27(23,24)25)14-13-19-12-11-18(28-19)6-4-2-3-5-16-7-9-17(21)10-8-16/h7-12H,2-6,13-15,22H2,1H3,(H2,23,24,25)
InChIKeyFBLWDDWXLWHAMK-UHFFFAOYSA-N
XLogP4.60
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 10071297) is [2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is CC(N)(CCc1ccc(CCCCCc2ccc(F)cc2)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is FBLWDDWXLWHAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FNO4PS/c1-20(22,15-26-27(23,24)25)14-13-19-12-11-18(28-19)6-4-2-3-5-16-7-9-17(21)10-8-16/h7-12H,2-6,13-15,22H2,1H3,(H2,23,24,25).
What are the key properties of [2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 429.49 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 10071297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).