(E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

C20H21NO2S — CID 99709526

IUPAC(E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NC[C@]2(O)CCc3ccccc32)cc1
InChIInChI=1S/C20H21NO2S/c1-24-17-9-6-15(7-10-17)8-11-19(22)21-14-20(23)13-12-16-4-2-3-5-18(16)20/h2-11,23H,12-14H2,1H3,(H,21,22)/b11-8+/t20-/m1/s1
InChIKeyHTJVKZRKXHWVIM-OJLWIZQOSA-N
MW339.46 g/mol
LogP3.37
Rot. Bonds5

About (E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

(E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 99709526) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID99709526
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NC[C@]2(O)CCc3ccccc32)cc1
InChIInChI=1S/C20H21NO2S/c1-24-17-9-6-15(7-10-17)8-11-19(22)21-14-20(23)13-12-16-4-2-3-5-18(16)20/h2-11,23H,12-14H2,1H3,(H,21,22)/b11-8+/t20-/m1/s1
InChIKeyHTJVKZRKXHWVIM-OJLWIZQOSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2-hydroxyethyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 141167180
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-phenylsulfanylpropanamide
CID 95983109
(E)-3-(4-methylsulfanylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 2675110
1-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(2-methoxy-2-methylpropyl)urea
CID 75387842
N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 171137086
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3,5-dimethylbenzamide
CID 90498997
1-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylphenyl)urea
CID 90499217
1-(2,6-difluorophenyl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea
CID 90499229
(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 121132013
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide
CID 90581141
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-4-phenylbutanamide
CID 90499010

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 99709526) is (E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C/C(=O)NC[C@]2(O)CCc3ccccc32)cc1.
What is the InChIKey of (E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is HTJVKZRKXHWVIM-OJLWIZQOSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-24-17-9-6-15(7-10-17)8-11-19(22)21-14-20(23)13-12-16-4-2-3-5-18(16)20/h2-11,23H,12-14H2,1H3,(H,21,22)/b11-8+/t20-/m1/s1.
What are the key properties of (E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 339.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 99709526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).