[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

C19H26NO4PS2 — CID 66672893

IUPAC[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCc1ccsc1CCCC#Cc1ccc(CCC(C)(N)COP(=O)(O)O)s1
InChIInChI=1S/C19H26NO4PS2/c1-15-11-13-26-18(15)7-5-3-4-6-16-8-9-17(27-16)10-12-19(2,20)14-24-25(21,22)23/h8-9,11,13H,3,5,7,10,12,14,20H2,1-2H3,(H2,21,22,23)
InChIKeyQBZPIZPILVCFPN-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.25
Rot. Bonds9

About [2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (PubChem CID 66672893) has the molecular formula C19H26NO4PS2 and a molecular weight of 427.53 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
PubChem CID66672893
Molecular FormulaC19H26NO4PS2
Molecular Weight427.53 g/mol
Exact Mass427.10
IUPAC Name[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCc1ccsc1CCCC#Cc1ccc(CCC(C)(N)COP(=O)(O)O)s1
InChIInChI=1S/C19H26NO4PS2/c1-15-11-13-26-18(15)7-5-3-4-6-16-8-9-17(27-16)10-12-19(2,20)14-24-25(21,22)23/h8-9,11,13H,3,5,7,10,12,14,20H2,1-2H3,(H2,21,22,23)
InChIKeyQBZPIZPILVCFPN-UHFFFAOYSA-N
XLogP4.25
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.25
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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Related Compounds

[2-Amino-4-[5-[4-(4-fluorophenyl)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031424
[2-Amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031438
[2-Amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031444
[2-Amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031454
[2-Amino-4-[5-[5-(3,4-difluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031622
[2-Amino-4-[5-[5-(3-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031631
[2-Amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031632
[2-Amino-4-[5-[5-(3,5-difluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031648
[2-Amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 66672859
[2-Amino-4-[5-[5-(4-fluorophenyl)pentyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10071297
[2-Amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate
CID 159686797
[2-Amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate
CID 159976622

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (CID 66672893) is [2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is Cc1ccsc1CCCC#Cc1ccc(CCC(C)(N)COP(=O)(O)O)s1.
What is the InChIKey of [2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The InChIKey is QBZPIZPILVCFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO4PS2/c1-15-11-13-26-18(15)7-5-3-4-6-16-8-9-17(27-16)10-12-19(2,20)14-24-25(21,22)23/h8-9,11,13H,3,5,7,10,12,14,20H2,1-2H3,(H2,21,22,23).
What are the key properties of [2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate has a molecular weight of 427.53 g/mol, XLogP of 4.25, 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-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 66672893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).