2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide

C15H17IN2O3S — CID 56540953

IUPAC2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide
SMILESC#CCN(CC(=O)Nc1ccccc1I)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17IN2O3S/c1-2-8-18(12-7-9-22(20,21)11-12)10-15(19)17-14-6-4-3-5-13(14)16/h1,3-6,12H,7-11H2,(H,17,19)
InChIKeyMKFDPPPYQVDMRQ-UHFFFAOYSA-N
MW432.28 g/mol
LogP1.35
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide

2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide (PubChem CID 56540953) has the molecular formula C15H17IN2O3S and a molecular weight of 432.28 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide
PubChem CID56540953
Molecular FormulaC15H17IN2O3S
Molecular Weight432.28 g/mol
Exact Mass432.00
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide
SMILESC#CCN(CC(=O)Nc1ccccc1I)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17IN2O3S/c1-2-8-18(12-7-9-22(20,21)11-12)10-15(19)17-14-6-4-3-5-13(14)16/h1,3-6,12H,7-11H2,(H,17,19)
InChIKeyMKFDPPPYQVDMRQ-UHFFFAOYSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide
CID 56541083
N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide
CID 56541246
N-(2,3-dichlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191468
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 56541078
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 56574767
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)acetamide
CID 113165028
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18191491
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9114988
N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 43648575
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-ethylphenyl)acetamide
CID 113165040
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113165044
2-[2,3-dihydroxypropyl-(1,1-dioxothiolan-3-yl)amino]-N-phenylacetamide
CID 164663520

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide (CID 56540953) is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide is C#CCN(CC(=O)Nc1ccccc1I)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide?
The InChIKey is MKFDPPPYQVDMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O3S/c1-2-8-18(12-7-9-22(20,21)11-12)10-15(19)17-14-6-4-3-5-13(14)16/h1,3-6,12H,7-11H2,(H,17,19).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide?
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide has a molecular weight of 432.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide is sourced from PubChem (CID 56540953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).