(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide

C19H27NO3S — CID 42884758

IUPAC(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C19H27NO3S/c1-14(2)12-20(18-9-10-24(22,23)13-18)19(21)8-7-17-6-5-15(3)11-16(17)4/h5-8,11,14,18H,9-10,12-13H2,1-4H3/b8-7+
InChIKeyYJNJIOOUPKHZOP-BQYQJAHWSA-N
MW349.50 g/mol
LogP2.99
Rot. Bonds5

About (E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide

(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 42884758) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide
PubChem CID42884758
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C19H27NO3S/c1-14(2)12-20(18-9-10-24(22,23)13-18)19(21)8-7-17-6-5-15(3)11-16(17)4/h5-8,11,14,18H,9-10,12-13H2,1-4H3/b8-7+
InChIKeyYJNJIOOUPKHZOP-BQYQJAHWSA-N
XLogP2.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7260038
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354774
N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 24981760
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586066
3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 3599462
(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
CID 42929616
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363950
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide
CID 6579263
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78837656

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide (CID 42884758) is (E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is YJNJIOOUPKHZOP-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-14(2)12-20(18-9-10-24(22,23)13-18)19(21)8-7-17-6-5-15(3)11-16(17)4/h5-8,11,14,18H,9-10,12-13H2,1-4H3/b8-7+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide?
(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 349.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 42884758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).