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

C21H28NO7PS — CID 18448057

IUPAC[2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCOc1cc(OC)cc(OCCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)c1
InChIInChI=1S/C21H28NO7PS/c1-21(22,15-29-30(23,24)25)10-9-20-8-7-19(31-20)6-4-5-11-28-18-13-16(26-2)12-17(14-18)27-3/h7-8,12-14H,5,9-11,15,22H2,1-3H3,(H2,23,24,25)
InChIKeyXBJYBGYBGSSZHO-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.35
Rot. Bonds11

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

[2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 18448057) has the molecular formula C21H28NO7PS and a molecular weight of 469.50 g/mol. Its IUPAC name is [2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID18448057
Molecular FormulaC21H28NO7PS
Molecular Weight469.50 g/mol
Exact Mass469.13
IUPAC Name[2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCOc1cc(OC)cc(OCCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)c1
InChIInChI=1S/C21H28NO7PS/c1-21(22,15-29-30(23,24)25)10-9-20-8-7-19(31-20)6-4-5-11-28-18-13-16(26-2)12-17(14-18)27-3/h7-8,12-14H,5,9-11,15,22H2,1-3H3,(H2,23,24,25)
InChIKeyXBJYBGYBGSSZHO-UHFFFAOYSA-N
XLogP3.35
TPSA120.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

[2-Amino-4-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10025751
2-Amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 10150051
[3-Amino-5-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
CID 10477728
[2-Amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 18448049
[2-Amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 18448051
2-Amino-4-[5-[4-(3-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279725
2-Amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279842
2-Amino-4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279863
2-Amino-4-[3-fluoro-5-(4-phenoxybut-1-ynyl)thiophen-2-yl]-2-methylbutan-1-ol
CID 22728172
[2-Amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031303
[2-Amino-4-[5-[4-(3,5-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031334
[2-Amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031415

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 18448057) is [2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is COc1cc(OC)cc(OCCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)s2)c1.
What is the InChIKey of [2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is XBJYBGYBGSSZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO7PS/c1-21(22,15-29-30(23,24)25)10-9-20-8-7-19(31-20)6-4-5-11-28-18-13-16(26-2)12-17(14-18)27-3/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-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 469.50 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 18448057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).