[3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid

C20H29FNO4PS — CID 10477728

IUPAC[3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(CCCCOc2ccc(F)cc2)s1)CCP(=O)(O)O
InChIInChI=1S/C20H29FNO4PS/c1-20(22,13-15-27(23,24)25)12-11-19-10-9-18(28-19)4-2-3-14-26-17-7-5-16(21)6-8-17/h5-10H,2-4,11-15,22H2,1H3,(H2,23,24,25)
InChIKeyGVLWNKQCLQPHFD-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.51
Rot. Bonds12

About [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid

[3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid (PubChem CID 10477728) has the molecular formula C20H29FNO4PS and a molecular weight of 429.49 g/mol. Its IUPAC name is [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
PubChem CID10477728
Molecular FormulaC20H29FNO4PS
Molecular Weight429.49 g/mol
Exact Mass429.15
IUPAC Name[3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(CCCCOc2ccc(F)cc2)s1)CCP(=O)(O)O
InChIInChI=1S/C20H29FNO4PS/c1-20(22,13-15-27(23,24)25)12-11-19-10-9-18(28-19)4-2-3-14-26-17-7-5-16(21)6-8-17/h5-10H,2-4,11-15,22H2,1H3,(H2,23,24,25)
InChIKeyGVLWNKQCLQPHFD-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
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'}

Analyze [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The IUPAC name of [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid (CID 10477728) is [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid.
What is the SMILES notation for [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The canonical SMILES for [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid is CC(N)(CCc1ccc(CCCCOc2ccc(F)cc2)s1)CCP(=O)(O)O.
What is the InChIKey of [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
The InChIKey is GVLWNKQCLQPHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FNO4PS/c1-20(22,13-15-27(23,24)25)12-11-19-10-9-18(28-19)4-2-3-14-26-17-7-5-16(21)6-8-17/h5-10H,2-4,11-15,22H2,1H3,(H2,23,24,25).
What are the key properties of [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid?
[3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid has a molecular weight of 429.49 g/mol, XLogP of 4.51, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid is sourced from PubChem (CID 10477728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).