(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C24H22O2S — CID 70667856

IUPAC(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2cc3ccccc3s2)cc1C1=C(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/h3-8,12-13,17-18,25H,2,9-11H2,1H3/t17-,18+/m0/s1
InChIKeyUCFLLMOSGUNPJI-ZWKOTPCHSA-N
MW374.51 g/mol
LogP6.40
Rot. Bonds3

About (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 70667856) 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]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID70667856
Molecular FormulaC24H22O2S
Molecular Weight374.51 g/mol
Exact Mass374.13
IUPAC Name(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2cc3ccccc3s2)cc1C1=C(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/h3-8,12-13,17-18,25H,2,9-11H2,1H3/t17-,18+/m0/s1
InChIKeyUCFLLMOSGUNPJI-ZWKOTPCHSA-N
XLogP6.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 70667856) is (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(-c2cc3ccccc3s2)cc1C1=C(O)[C@H]2CC[C@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is UCFLLMOSGUNPJI-ZWKOTPCHSA-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/h3-8,12-13,17-18,25H,2,9-11H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 374.51 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 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]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 70667856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).