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

C22H31NO3S — CID 22279850

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
SMILESCCOc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)s2)cc1
InChIInChI=1S/C22H31NO3S/c1-3-26-18-10-8-17(9-11-18)6-4-5-7-20(25)21-13-12-19(27-21)14-15-22(2,23)16-24/h8-13,24H,3-7,14-16,23H2,1-2H3
InChIKeyUJEJQIBJEVZGQL-UHFFFAOYSA-N
MW389.56 g/mol
LogP4.38
Rot. Bonds12

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

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one (PubChem CID 22279850) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
PubChem CID22279850
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
SMILESCCOc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)s2)cc1
InChIInChI=1S/C22H31NO3S/c1-3-26-18-10-8-17(9-11-18)6-4-5-7-20(25)21-13-12-19(27-21)14-15-22(2,23)16-24/h8-13,24H,3-7,14-16,23H2,1-2H3
InChIKeyUJEJQIBJEVZGQL-UHFFFAOYSA-N
XLogP4.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031434
5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
CID 22279783
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10003519
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
[3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 23031289
[3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
CID 18448125
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
CID 11711848
[3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 23031504
(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
5-(4-ethoxyphenyl)-N-methylpentanehydrazide
CID 116845228

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one (CID 22279850) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one is CCOc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)s2)cc1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one?
The InChIKey is UJEJQIBJEVZGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-3-26-18-10-8-17(9-11-18)6-4-5-7-20(25)21-13-12-19(27-21)14-15-22(2,23)16-24/h8-13,24H,3-7,14-16,23H2,1-2H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one has a molecular weight of 389.56 g/mol, XLogP of 4.38, 12 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]-5-(4-ethoxyphenyl)pentan-1-one is sourced from PubChem (CID 22279850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).