N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide

C9H14N2O4S — CID 118606288

IUPACN-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESC=CC(=O)NC1CS(=O)(=O)CC1NC(C)=O
InChIInChI=1S/C9H14N2O4S/c1-3-9(13)11-8-5-16(14,15)4-7(8)10-6(2)12/h3,7-8H,1,4-5H2,2H3,(H,10,12)(H,11,13)
InChIKeyAJTPBYUYYIFETQ-UHFFFAOYSA-N
MW246.29 g/mol
LogP-1.41
Rot. Bonds3

About N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide

N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 118606288) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID118606288
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC NameN-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESC=CC(=O)NC1CS(=O)(=O)CC1NC(C)=O
InChIInChI=1S/C9H14N2O4S/c1-3-9(13)11-8-5-16(14,15)4-7(8)10-6(2)12/h3,7-8H,1,4-5H2,2H3,(H,10,12)(H,11,13)
InChIKeyAJTPBYUYYIFETQ-UHFFFAOYSA-N
XLogP-1.41
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-acetamido-1,1-dioxothiolan-3-yl)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

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide (CID 118606288) is N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide is C=CC(=O)NC1CS(=O)(=O)CC1NC(C)=O.
What is the InChIKey of N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is AJTPBYUYYIFETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-3-9(13)11-8-5-16(14,15)4-7(8)10-6(2)12/h3,7-8H,1,4-5H2,2H3,(H,10,12)(H,11,13).
What are the key properties of N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide?
N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 246.29 g/mol, XLogP of -1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 118606288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).