2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide

C13H16N2O3S — CID 81322778

IUPAC2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
SMILESNCc1ccccc1CC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O3S/c14-8-11-4-2-1-3-10(11)7-13(16)15-12-5-6-19(17,18)9-12/h1-6,12H,7-9,14H2,(H,15,16)
InChIKeyGLVUXCCFXWLYER-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.11
Rot. Bonds4

About 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide

2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (PubChem CID 81322778) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
PubChem CID81322778
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
SMILESNCc1ccccc1CC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O3S/c14-8-11-4-2-1-3-10(11)7-13(16)15-12-5-6-19(17,18)9-12/h1-6,12H,7-9,14H2,(H,15,16)
InChIKeyGLVUXCCFXWLYER-UHFFFAOYSA-N
XLogP0.11
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide
CID 42589486
2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide
CID 81317741
N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide
CID 66419453
2-(2-cyanophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 60705194
2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol
CID 112606991
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-(2-phenylindol-1-yl)acetamide
CID 42651779
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide
CID 74236872
2-[2-(aminomethyl)phenyl]-N-(4-ethylcyclohexyl)acetamide
CID 81321943
2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 81322034
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxoacetamide
CID 56875756
1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 102566877
4-cyclohexyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 177025160

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (CID 81322778) is 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is NCc1ccccc1CC(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The InChIKey is GLVUXCCFXWLYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-8-11-4-2-1-3-10(11)7-13(16)15-12-5-6-19(17,18)9-12/h1-6,12H,7-9,14H2,(H,15,16).
What are the key properties of 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide has a molecular weight of 280.35 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is sourced from PubChem (CID 81322778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).