[2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

C19H22F2NO5PS — CID 23031303

IUPAC[2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCCOc2ccc(F)c(F)c2)s1)COP(=O)(O)O
InChIInChI=1S/C19H22F2NO5PS/c1-19(22,13-27-28(23,24)25)10-9-16-7-6-15(29-16)4-2-3-11-26-14-5-8-17(20)18(21)12-14/h5-8,12H,3,9-11,13,22H2,1H3,(H2,23,24,25)
InChIKeyPMYDNSGPDUQTGA-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.61
Rot. Bonds9

About [2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 23031303) has the molecular formula C19H22F2NO5PS and a molecular weight of 445.42 g/mol. Its IUPAC name is [2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID23031303
Molecular FormulaC19H22F2NO5PS
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC Name[2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCCOc2ccc(F)c(F)c2)s1)COP(=O)(O)O
InChIInChI=1S/C19H22F2NO5PS/c1-19(22,13-27-28(23,24)25)10-9-16-7-6-15(29-16)4-2-3-11-26-14-5-8-17(20)18(21)12-14/h5-8,12H,3,9-11,13,22H2,1H3,(H2,23,24,25)
InChIKeyPMYDNSGPDUQTGA-UHFFFAOYSA-N
XLogP3.61
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 23031303) is [2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is CC(N)(CCc1ccc(C#CCCOc2ccc(F)c(F)c2)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is PMYDNSGPDUQTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2NO5PS/c1-19(22,13-27-28(23,24)25)10-9-16-7-6-15(29-16)4-2-3-11-26-14-5-8-17(20)18(21)12-14/h5-8,12H,3,9-11,13,22H2,1H3,(H2,23,24,25).
What are the key properties of [2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 445.42 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 23031303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).