[2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

C20H26NO5PS — CID 23031536

IUPAC[2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCc1ccc(COCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)cc1
InChIInChI=1S/C20H26NO5PS/c1-16-5-7-17(8-6-16)14-25-13-3-4-18-9-10-19(28-18)11-12-20(2,21)15-26-27(22,23)24/h5-10H,11-15,21H2,1-2H3,(H2,22,23,24)
InChIKeyZUNHDLJDSWQGOZ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.38
Rot. Bonds9

About [2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

[2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (PubChem CID 23031536) has the molecular formula C20H26NO5PS and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
PubChem CID23031536
Molecular FormulaC20H26NO5PS
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Name[2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCc1ccc(COCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)cc1
InChIInChI=1S/C20H26NO5PS/c1-16-5-7-17(8-6-16)14-25-13-3-4-18-9-10-19(28-18)11-12-20(2,21)15-26-27(22,23)24/h5-10H,11-15,21H2,1-2H3,(H2,22,23,24)
InChIKeyZUNHDLJDSWQGOZ-UHFFFAOYSA-N
XLogP3.38
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.38
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-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (CID 23031536) is [2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is Cc1ccc(COCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)cc1.
What is the InChIKey of [2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The InChIKey is ZUNHDLJDSWQGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO5PS/c1-16-5-7-17(8-6-16)14-25-13-3-4-18-9-10-19(28-18)11-12-20(2,21)15-26-27(22,23)24/h5-10H,11-15,21H2,1-2H3,(H2,22,23,24).
What are the key properties of [2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate has a molecular weight of 423.47 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 23031536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).