3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide

C14H15Cl2NO3S — CID 76857186

IUPAC3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC1(NC(=O)C=Cc2cccc(Cl)c2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C14H15Cl2NO3S/c1-14(7-8-21(19,20)9-14)17-12(18)6-5-10-3-2-4-11(15)13(10)16/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyOAWOSNCIFYHXPK-UHFFFAOYSA-N
MW348.25 g/mol
LogP2.70
Rot. Bonds3

About 3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide

3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 76857186) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID76857186
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Name3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC1(NC(=O)C=Cc2cccc(Cl)c2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C14H15Cl2NO3S/c1-14(7-8-21(19,20)9-14)17-12(18)6-5-10-3-2-4-11(15)13(10)16/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyOAWOSNCIFYHXPK-UHFFFAOYSA-N
XLogP2.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 18155683
1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427851
(3R)-N'-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083263
(2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide
CID 47144364
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972941
(E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205447
2-(2-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 18157918
N-(5-acetamido-2-chlorophenyl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 75842438
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850399
3-(2,3-dichlorophenyl)-N-(2,6-difluorophenyl)prop-2-enamide
CID 76859976

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of 3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide (CID 76857186) is 3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for 3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide is CC1(NC(=O)C=Cc2cccc(Cl)c2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is OAWOSNCIFYHXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c1-14(7-8-21(19,20)9-14)17-12(18)6-5-10-3-2-4-11(15)13(10)16/h2-6H,7-9H2,1H3,(H,17,18).
What are the key properties of 3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 348.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 76857186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).