(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide

C18H25NO4S — CID 7260080

IUPAC(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25NO4S/c1-14(2)12-19(16-10-11-24(21,22)13-16)18(20)9-6-15-4-7-17(23-3)8-5-15/h4-9,14,16H,10-13H2,1-3H3/b9-6+/t16-/m1/s1
InChIKeyKEVANGKAHCYNTL-YXMGTMDOSA-N
MW351.47 g/mol
LogP2.38
Rot. Bonds6

About (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide

(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 7260080) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
PubChem CID7260080
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25NO4S/c1-14(2)12-19(16-10-11-24(21,22)13-16)18(20)9-6-15-4-7-17(23-3)8-5-15/h4-9,14,16H,10-13H2,1-3H3/b9-6+/t16-/m1/s1
InChIKeyKEVANGKAHCYNTL-YXMGTMDOSA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78771470
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509803
(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 42884758
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604973
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907742
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868020
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 5109746

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide (CID 7260080) is (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is KEVANGKAHCYNTL-YXMGTMDOSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-14(2)12-19(16-10-11-24(21,22)13-16)18(20)9-6-15-4-7-17(23-3)8-5-15/h4-9,14,16H,10-13H2,1-3H3/b9-6+/t16-/m1/s1.
What are the key properties of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide?
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 351.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 7260080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).