1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one

C22H31NO2S — CID 11291765

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2cc(C)c(CCC(C)(N)CO)s2)cc1C
InChIInChI=1S/C22H31NO2S/c1-15-8-9-18(12-16(15)2)6-5-7-19(25)21-13-17(3)20(26-21)10-11-22(4,23)14-24/h8-9,12-13,24H,5-7,10-11,14,23H2,1-4H3
InChIKeyNCLOXQBJYHAIQP-UHFFFAOYSA-N
MW373.56 g/mol
LogP4.52
Rot. Bonds9

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one (PubChem CID 11291765) has the molecular formula C22H31NO2S and a molecular weight of 373.56 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one
PubChem CID11291765
Molecular FormulaC22H31NO2S
Molecular Weight373.56 g/mol
Exact Mass373.21
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2cc(C)c(CCC(C)(N)CO)s2)cc1C
InChIInChI=1S/C22H31NO2S/c1-15-8-9-18(12-16(15)2)6-5-7-19(25)21-13-17(3)20(26-21)10-11-22(4,23)14-24/h8-9,12-13,24H,5-7,10-11,14,23H2,1-4H3
InChIKeyNCLOXQBJYHAIQP-UHFFFAOYSA-N
XLogP4.52
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one with MolForge

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Related Compounds

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
CID 11485789
1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one
CID 11201499
1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(3,4-dimethylphenyl)butan-1-one
CID 11485908
5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
CID 22279783
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one
CID 69330805
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
6-(3,4-dimethylphenyl)-2-methylhexan-3-one
CID 64504298
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850
4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate
CID 142678963
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
4-(10,10-dimethylundecyl)-1,2-dimethylbenzene
CID 150895968
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
CID 110605661

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one (CID 11291765) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one is Cc1ccc(CCCC(=O)c2cc(C)c(CCC(C)(N)CO)s2)cc1C.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one?
The InChIKey is NCLOXQBJYHAIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2S/c1-15-8-9-18(12-16(15)2)6-5-7-19(25)21-13-17(3)20(26-21)10-11-22(4,23)14-24/h8-9,12-13,24H,5-7,10-11,14,23H2,1-4H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one has a molecular weight of 373.56 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one is sourced from PubChem (CID 11291765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).