2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

C20H24FNO2S — CID 22279816

IUPAC2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOCc2ccc(F)cc2)s1
InChIInChI=1S/C20H24FNO2S/c1-20(22,15-23)12-11-19-10-9-18(25-19)4-2-3-13-24-14-16-5-7-17(21)8-6-16/h5-10,23H,3,11-15,22H2,1H3
InChIKeyCFLYOUPCGXNHNS-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.49
Rot. Bonds8

About 2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 22279816) has the molecular formula C20H24FNO2S and a molecular weight of 361.48 g/mol. Its IUPAC name is 2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID22279816
Molecular FormulaC20H24FNO2S
Molecular Weight361.48 g/mol
Exact Mass361.15
IUPAC Name2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOCc2ccc(F)cc2)s1
InChIInChI=1S/C20H24FNO2S/c1-20(22,15-23)12-11-19-10-9-18(25-19)4-2-3-13-24-14-16-5-7-17(21)8-6-16/h5-10,23H,3,11-15,22H2,1H3
InChIKeyCFLYOUPCGXNHNS-UHFFFAOYSA-N
XLogP3.49
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 22279816) is 2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCCOCc2ccc(F)cc2)s1.
What is the InChIKey of 2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is CFLYOUPCGXNHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2S/c1-20(22,15-23)12-11-19-10-9-18(25-19)4-2-3-13-24-14-16-5-7-17(21)8-6-16/h5-10,23H,3,11-15,22H2,1H3.
What are the key properties of 2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 361.48 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[4-[(4-fluorophenyl)methoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 22279816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).