1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one

C19H24FNO3S — CID 22279761

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCOc2cccc(F)c2)s1
InChIInChI=1S/C19H24FNO3S/c1-19(21,13-22)10-9-16-7-8-18(25-16)17(23)6-3-11-24-15-5-2-4-14(20)12-15/h2,4-5,7-8,12,22H,3,6,9-11,13,21H2,1H3
InChIKeyNBVROFPXQWAHFH-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.57
Rot. Bonds10

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one (PubChem CID 22279761) has the molecular formula C19H24FNO3S and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one
PubChem CID22279761
Molecular FormulaC19H24FNO3S
Molecular Weight365.47 g/mol
Exact Mass365.15
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCOc2cccc(F)c2)s1
InChIInChI=1S/C19H24FNO3S/c1-19(21,13-22)10-9-16-7-8-18(25-16)17(23)6-3-11-24-15-5-2-4-14(20)12-15/h2,4-5,7-8,12,22H,3,6,9-11,13,21H2,1H3
InChIKeyNBVROFPXQWAHFH-UHFFFAOYSA-N
XLogP3.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one (CID 22279761) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one is CC(N)(CO)CCc1ccc(C(=O)CCCOc2cccc(F)c2)s1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one?
The InChIKey is NBVROFPXQWAHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO3S/c1-19(21,13-22)10-9-16-7-8-18(25-16)17(23)6-3-11-24-15-5-2-4-14(20)12-15/h2,4-5,7-8,12,22H,3,6,9-11,13,21H2,1H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one has a molecular weight of 365.47 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-(3-fluorophenoxy)butan-1-one is sourced from PubChem (CID 22279761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).