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

C22H29NO3S — CID 22279783

IUPAC5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
SMILESCC(=O)c1cccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)s2)c1
InChIInChI=1S/C22H29NO3S/c1-16(25)18-8-5-7-17(14-18)6-3-4-9-20(26)21-11-10-19(27-21)12-13-22(2,23)15-24/h5,7-8,10-11,14,24H,3-4,6,9,12-13,15,23H2,1-2H3
InChIKeySURSMHFREIHVSQ-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.19
Rot. Bonds11

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

5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one (PubChem CID 22279783) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one.

Molecular Properties

Compound Name5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
PubChem CID22279783
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
SMILESCC(=O)c1cccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)s2)c1
InChIInChI=1S/C22H29NO3S/c1-16(25)18-8-5-7-17(14-18)6-3-4-9-20(26)21-11-10-19(27-21)12-13-22(2,23)15-24/h5,7-8,10-11,14,24H,3-4,6,9,12-13,15,23H2,1-2H3
InChIKeySURSMHFREIHVSQ-UHFFFAOYSA-N
XLogP4.19
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.19
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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Related Compounds

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
CID 11485789
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
5-(3-acetylphenyl)pentan-2-one
CID 11052734
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]furan-2-yl]-5-phenylpentan-1-one
CID 66672941
[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448129
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
CID 11711848
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10003519
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one
CID 11993068
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031434

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one?
The IUPAC name of 5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one (CID 22279783) is 5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one.
What is the SMILES notation for 5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one?
The canonical SMILES for 5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one is CC(=O)c1cccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)s2)c1.
What is the InChIKey of 5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one?
The InChIKey is SURSMHFREIHVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-16(25)18-8-5-7-17(14-18)6-3-4-9-20(26)21-11-10-19(27-21)12-13-22(2,23)15-24/h5,7-8,10-11,14,24H,3-4,6,9,12-13,15,23H2,1-2H3.
What are the key properties of 5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one?
5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one has a molecular weight of 387.55 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one is sourced from PubChem (CID 22279783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).