(2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one

C31H28O3S — CID 139044892

IUPAC(2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one
SMILESCC[C@@H]1C(=O)[C@@](CC)(CC(=O)c2sc3ccccc3c2O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C31H28O3S/c1-3-22-26(20-13-7-5-8-14-20)27(21-15-9-6-10-16-21)31(4-2,30(22)34)19-24(32)29-28(33)23-17-11-12-18-25(23)35-29/h5-18,22,33H,3-4,19H2,1-2H3/t22-,31-/m0/s1
InChIKeyHSJLSSDWGATCJB-UGDMGKLASA-N
MW480.63 g/mol
LogP7.80
Rot. Bonds7

About (2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one

(2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one (PubChem CID 139044892) has the molecular formula C31H28O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is (2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one.

Molecular Properties

Compound Name(2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one
PubChem CID139044892
Molecular FormulaC31H28O3S
Molecular Weight480.63 g/mol
Exact Mass480.18
IUPAC Name(2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one
SMILESCC[C@@H]1C(=O)[C@@](CC)(CC(=O)c2sc3ccccc3c2O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C31H28O3S/c1-3-22-26(20-13-7-5-8-14-20)27(21-15-9-6-10-16-21)31(4-2,30(22)34)19-24(32)29-28(33)23-17-11-12-18-25(23)35-29/h5-18,22,33H,3-4,19H2,1-2H3/t22-,31-/m0/s1
InChIKeyHSJLSSDWGATCJB-UGDMGKLASA-N
XLogP7.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 44556579
1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one
CID 134852354
(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol
CID 159910826
(Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid
CID 12606488
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate
CID 159047160
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
S-(3-acetyl-1-benzothiophen-2-yl) butanethioate
CID 163571785
1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one
CID 134263925
(3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone
CID 136703007

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one?
The IUPAC name of (2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one (CID 139044892) is (2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one.
What is the SMILES notation for (2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one?
The canonical SMILES for (2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one is CC[C@@H]1C(=O)[C@@](CC)(CC(=O)c2sc3ccccc3c2O)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of (2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one?
The InChIKey is HSJLSSDWGATCJB-UGDMGKLASA-N. The full InChI is InChI=1S/C31H28O3S/c1-3-22-26(20-13-7-5-8-14-20)27(21-15-9-6-10-16-21)31(4-2,30(22)34)19-24(32)29-28(33)23-17-11-12-18-25(23)35-29/h5-18,22,33H,3-4,19H2,1-2H3/t22-,31-/m0/s1.
What are the key properties of (2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one?
(2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one has a molecular weight of 480.63 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one is sourced from PubChem (CID 139044892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).