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

C21H28NO5PS — CID 23031595

IUPAC[2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCc1cc(C)cc(OCCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)c1
InChIInChI=1S/C21H28NO5PS/c1-16-12-17(2)14-18(13-16)26-11-5-4-6-19-7-8-20(29-19)9-10-21(3,22)15-27-28(23,24)25/h7-8,12-14H,5,9-11,15,22H2,1-3H3,(H2,23,24,25)
InChIKeyGTUATYVLWWZZNN-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.94
Rot. Bonds9

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

[2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 23031595) has the molecular formula C21H28NO5PS and a molecular weight of 437.50 g/mol. Its IUPAC name is [2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID23031595
Molecular FormulaC21H28NO5PS
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC Name[2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCc1cc(C)cc(OCCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)c1
InChIInChI=1S/C21H28NO5PS/c1-16-12-17(2)14-18(13-16)26-11-5-4-6-19-7-8-20(29-19)9-10-21(3,22)15-27-28(23,24)25/h7-8,12-14H,5,9-11,15,22H2,1-3H3,(H2,23,24,25)
InChIKeyGTUATYVLWWZZNN-UHFFFAOYSA-N
XLogP3.94
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.94
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-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 23031595) is [2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is Cc1cc(C)cc(OCCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)c1.
What is the InChIKey of [2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is GTUATYVLWWZZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO5PS/c1-16-12-17(2)14-18(13-16)26-11-5-4-6-19-7-8-20(29-19)9-10-21(3,22)15-27-28(23,24)25/h7-8,12-14H,5,9-11,15,22H2,1-3H3,(H2,23,24,25).
What are the key properties of [2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 437.50 g/mol, XLogP of 3.94, 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-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 23031595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).