[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C22H23NO3S — CID 7953181

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H23NO3S/c1-16(22(25)23-14-13-18-5-3-4-6-19(18)15-23)26-21(24)12-9-17-7-10-20(27-2)11-8-17/h3-12,16H,13-15H2,1-2H3/b12-9+/t16-/m1/s1
InChIKeyKEPJSMFPRVIFHX-ONOODXEBSA-N
MW381.50 g/mol
LogP3.94
Rot. Bonds5

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953181) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953181
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H23NO3S/c1-16(22(25)23-14-13-18-5-3-4-6-19(18)15-23)26-21(24)12-9-17-7-10-20(27-2)11-8-17/h3-12,16H,13-15H2,1-2H3/b12-9+/t16-/m1/s1
InChIKeyKEPJSMFPRVIFHX-ONOODXEBSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623262
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605244
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724403
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578775
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524877
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42975764
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953198
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740020

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953181) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is KEPJSMFPRVIFHX-ONOODXEBSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-16(22(25)23-14-13-18-5-3-4-6-19(18)15-23)26-21(24)12-9-17-7-10-20(27-2)11-8-17/h3-12,16H,13-15H2,1-2H3/b12-9+/t16-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 381.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).