(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione

C24H22O2S — CID 90914639

IUPAC(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2cc3ccccc3s2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C24H22O2S/c1-2-14-7-8-16(21-13-15-5-3-4-6-20(15)27-21)12-19(14)22-23(25)17-9-10-18(11-17)24(22)26/h3-8,12-13,17-18,22H,2,9-11H2,1H3/t17-,18+,22?
InChIKeyXXCOKMCEMKPVSR-VSOVRNOCSA-N
MW374.51 g/mol
LogP5.78
Rot. Bonds3

About (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione

(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 90914639) has the molecular formula C24H22O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID90914639
Molecular FormulaC24H22O2S
Molecular Weight374.51 g/mol
Exact Mass374.13
IUPAC Name(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2cc3ccccc3s2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C24H22O2S/c1-2-14-7-8-16(21-13-15-5-3-4-6-20(15)27-21)12-19(14)22-23(25)17-9-10-18(11-17)24(22)26/h3-8,12-13,17-18,22H,2,9-11H2,1H3/t17-,18+,22?
InChIKeyXXCOKMCEMKPVSR-VSOVRNOCSA-N
XLogP5.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione 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

(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667856
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91080082
4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid
CID 66742060
2-chrysen-2-yl-1-benzothiophene
CID 58362123
(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123999273
ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate
CID 156558103
4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91295041
(3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one
CID 102341075
4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde
CID 172649921
[5-(1-benzothiophen-2-yl)-2-ethylsulfanylphenyl]azanium
CID 163528425
CID 59413459
CID 59413459

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 90914639) is (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(-c2cc3ccccc3s2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is XXCOKMCEMKPVSR-VSOVRNOCSA-N. The full InChI is InChI=1S/C24H22O2S/c1-2-14-7-8-16(21-13-15-5-3-4-6-20(15)27-21)12-19(14)22-23(25)17-9-10-18(11-17)24(22)26/h3-8,12-13,17-18,22H,2,9-11H2,1H3/t17-,18+,22?.
What are the key properties of (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 374.51 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 90914639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).