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

C18H20F2NO5PS — CID 18448049

IUPAC[2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCOc2ccc(F)c(F)c2)s1)COP(=O)(O)O
InChIInChI=1S/C18H20F2NO5PS/c1-18(21,12-26-27(22,23)24)9-8-15-6-5-14(28-15)3-2-10-25-13-4-7-16(19)17(20)11-13/h4-7,11H,8-10,12,21H2,1H3,(H2,22,23,24)
InChIKeyAMTQVDGDDCKRTF-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.22
Rot. Bonds8

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

[2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 18448049) has the molecular formula C18H20F2NO5PS and a molecular weight of 431.40 g/mol. Its IUPAC name is [2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID18448049
Molecular FormulaC18H20F2NO5PS
Molecular Weight431.40 g/mol
Exact Mass431.08
IUPAC Name[2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCOc2ccc(F)c(F)c2)s1)COP(=O)(O)O
InChIInChI=1S/C18H20F2NO5PS/c1-18(21,12-26-27(22,23)24)9-8-15-6-5-14(28-15)3-2-10-25-13-4-7-16(19)17(20)11-13/h4-7,11H,8-10,12,21H2,1H3,(H2,22,23,24)
InChIKeyAMTQVDGDDCKRTF-UHFFFAOYSA-N
XLogP3.22
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 18448049) is [2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is CC(N)(CCc1ccc(C#CCOc2ccc(F)c(F)c2)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is AMTQVDGDDCKRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2NO5PS/c1-18(21,12-26-27(22,23)24)9-8-15-6-5-14(28-15)3-2-10-25-13-4-7-16(19)17(20)11-13/h4-7,11H,8-10,12,21H2,1H3,(H2,22,23,24).
What are the key properties of [2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 431.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 18448049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).