(E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide

C23H26N2O3S — CID 130273644

IUPAC(E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc2c1CCNC2)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H26N2O3S/c26-23(10-9-19-7-4-8-20-15-24-13-11-22(19)20)25(16-18-5-2-1-3-6-18)21-12-14-29(27,28)17-21/h1-10,21,24H,11-17H2/b10-9+
InChIKeySFISHBCBVJAEMJ-MDZDMXLPSA-N
MW410.54 g/mol
LogP2.56
Rot. Bonds5

About (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide

(E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide (PubChem CID 130273644) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide
PubChem CID130273644
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name(E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc2c1CCNC2)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H26N2O3S/c26-23(10-9-19-7-4-8-20-15-24-13-11-22(19)20)25(16-18-5-2-1-3-6-18)21-12-14-29(27,28)17-21/h1-10,21,24H,11-17H2/b10-9+
InChIKeySFISHBCBVJAEMJ-MDZDMXLPSA-N
XLogP2.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 41027822
(E)-N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride
CID 130273720
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
(E)-3-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6587708
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 6586828
(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 60560664
(E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 2045077
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide
CID 3370950

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide (CID 130273644) is (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide is O=C(/C=C/c1cccc2c1CCNC2)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide?
The InChIKey is SFISHBCBVJAEMJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H26N2O3S/c26-23(10-9-19-7-4-8-20-15-24-13-11-22(19)20)25(16-18-5-2-1-3-6-18)21-12-14-29(27,28)17-21/h1-10,21,24H,11-17H2/b10-9+.
What are the key properties of (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide?
(E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide has a molecular weight of 410.54 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide is sourced from PubChem (CID 130273644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).