4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one

C24H30O2S — CID 144788885

IUPAC4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one
SMILESCCC(CC)CCCc1ccc2c(c1-c1cc(C(C)=O)sc1C)CCC2=O
InChIInChI=1S/C24H30O2S/c1-5-17(6-2)8-7-9-18-10-11-19-20(12-13-22(19)26)24(18)21-14-23(15(3)25)27-16(21)4/h10-11,14,17H,5-9,12-13H2,1-4H3
InChIKeyGHXOFZGKHCQPFR-UHFFFAOYSA-N
MW382.57 g/mol
LogP6.81
Rot. Bonds8

About 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one

4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one (PubChem CID 144788885) has the molecular formula C24H30O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one
PubChem CID144788885
Molecular FormulaC24H30O2S
Molecular Weight382.57 g/mol
Exact Mass382.20
IUPAC Name4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one
SMILESCCC(CC)CCCc1ccc2c(c1-c1cc(C(C)=O)sc1C)CCC2=O
InChIInChI=1S/C24H30O2S/c1-5-17(6-2)8-7-9-18-10-11-19-20(12-13-22(19)26)24(18)21-14-23(15(3)25)27-16(21)4/h10-11,14,17H,5-9,12-13H2,1-4H3
InChIKeyGHXOFZGKHCQPFR-UHFFFAOYSA-N
XLogP6.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-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

4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one
CID 144788638
5-butyl-4-(2-methyl-5-prop-1-en-2-ylphenyl)-2,3-dihydroinden-1-one
CID 144788909
4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
CID 59074463
9-cyclopenta-1,4-dien-1-yl-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one
CID 144788765
5-amino-4-methyl-2,3-dihydroinden-1-one;hydrochloride
CID 138106165
4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 57311955
9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane
CID 144788812
4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile
CID 42636825
1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone
CID 23117359
2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
CID 69268670
5-[2-(3-ethylphenyl)ethynyl]-4-methyl-2,3-dihydroinden-1-one
CID 174182655
2-ethyl-4-[(1-oxo-2,3-dihydroinden-4-yl)oxy]butanoic acid
CID 70244273

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one?
The IUPAC name of 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one (CID 144788885) is 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one is CCC(CC)CCCc1ccc2c(c1-c1cc(C(C)=O)sc1C)CCC2=O.
What is the InChIKey of 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one?
The InChIKey is GHXOFZGKHCQPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2S/c1-5-17(6-2)8-7-9-18-10-11-19-20(12-13-22(19)26)24(18)21-14-23(15(3)25)27-16(21)4/h10-11,14,17H,5-9,12-13H2,1-4H3.
What are the key properties of 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one?
4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one has a molecular weight of 382.57 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 144788885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).