(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide

C16H19Cl2NO3S — CID 51144965

IUPAC(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19Cl2NO3S/c1-2-8-19(13-7-9-23(21,22)11-13)16(20)6-4-12-3-5-14(17)15(18)10-12/h3-6,10,13H,2,7-9,11H2,1H3/b6-4+
InChIKeyFBGVNZZHQGRUAH-GQCTYLIASA-N
MW376.31 g/mol
LogP3.43
Rot. Bonds5

About (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide (PubChem CID 51144965) has the molecular formula C16H19Cl2NO3S and a molecular weight of 376.31 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
PubChem CID51144965
Molecular FormulaC16H19Cl2NO3S
Molecular Weight376.31 g/mol
Exact Mass375.05
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19Cl2NO3S/c1-2-8-19(13-7-9-23(21,22)11-13)16(20)6-4-12-3-5-14(17)15(18)10-12/h3-6,10,13H,2,7-9,11H2,1H3/b6-4+
InChIKeyFBGVNZZHQGRUAH-GQCTYLIASA-N
XLogP3.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-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

3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78837656
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78771470
(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144975
3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 74514886
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide
CID 55330276
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004625
(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
CID 42929616
3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 60845085
(2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide
CID 97449842

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide (CID 51144965) is (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide is CCCN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The InChIKey is FBGVNZZHQGRUAH-GQCTYLIASA-N. The full InChI is InChI=1S/C16H19Cl2NO3S/c1-2-8-19(13-7-9-23(21,22)11-13)16(20)6-4-12-3-5-14(17)15(18)10-12/h3-6,10,13H,2,7-9,11H2,1H3/b6-4+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide has a molecular weight of 376.31 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 51144965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).