[(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate

C24H24O2S — CID 165413342

IUPAC[(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate
SMILESCc1cc(C)cc(CC[C@H](/C=C/c2ccsc2)OC(=O)c2ccccc2)c1
InChIInChI=1S/C24H24O2S/c1-18-14-19(2)16-21(15-18)9-11-23(10-8-20-12-13-27-17-20)26-24(25)22-6-4-3-5-7-22/h3-8,10,12-17,23H,9,11H2,1-2H3/b10-8+/t23-/m0/s1
InChIKeyMJJUONIZELDCGS-LBQODKDLSA-N
MW376.52 g/mol
LogP6.24
Rot. Bonds7

About [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate

[(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate (PubChem CID 165413342) has the molecular formula C24H24O2S and a molecular weight of 376.52 g/mol. Its IUPAC name is [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate
PubChem CID165413342
Molecular FormulaC24H24O2S
Molecular Weight376.52 g/mol
Exact Mass376.15
IUPAC Name[(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate
SMILESCc1cc(C)cc(CC[C@H](/C=C/c2ccsc2)OC(=O)c2ccccc2)c1
InChIInChI=1S/C24H24O2S/c1-18-14-19(2)16-21(15-18)9-11-23(10-8-20-12-13-27-17-20)26-24(25)22-6-4-3-5-7-22/h3-8,10,12-17,23H,9,11H2,1-2H3/b10-8+/t23-/m0/s1
InChIKeyMJJUONIZELDCGS-LBQODKDLSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate with MolForge

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Related Compounds

[(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate
CID 165413332
[(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate
CID 57245761
(Z)-1-phenyl-3-thiophen-3-ylprop-2-en-1-one
CID 54608846
[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 165413354
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568189
[(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate
CID 165413328
[(E)-hex-4-en-3-yl] benzoate
CID 134896656
methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate
CID 7549752
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 8872704
benzyl 3,5-dimethylbenzoate
CID 54359872
[(E)-1-fluorodec-2-en-4-yl] benzoate
CID 12015067

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate?
The IUPAC name of [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate (CID 165413342) is [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate.
What is the SMILES notation for [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate?
The canonical SMILES for [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate is Cc1cc(C)cc(CC[C@H](/C=C/c2ccsc2)OC(=O)c2ccccc2)c1.
What is the InChIKey of [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate?
The InChIKey is MJJUONIZELDCGS-LBQODKDLSA-N. The full InChI is InChI=1S/C24H24O2S/c1-18-14-19(2)16-21(15-18)9-11-23(10-8-20-12-13-27-17-20)26-24(25)22-6-4-3-5-7-22/h3-8,10,12-17,23H,9,11H2,1-2H3/b10-8+/t23-/m0/s1.
What are the key properties of [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate?
[(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate has a molecular weight of 376.52 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-5-(3,5-dimethylphenyl)-1-thiophen-3-ylpent-1-en-3-yl] benzoate is sourced from PubChem (CID 165413342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).