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

C13H16N2O3S — CID 66419453

IUPACN-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O3S/c1-10(16)15-13-5-3-2-4-11(13)8-14-12-6-7-19(17,18)9-12/h2-7,12,14H,8-9H2,1H3,(H,15,16)
InChIKeyXLQIEAJBODNINU-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.05
Rot. Bonds4

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

N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide (PubChem CID 66419453) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide
PubChem CID66419453
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O3S/c1-10(16)15-13-5-3-2-4-11(13)8-14-12-6-7-19(17,18)9-12/h2-7,12,14H,8-9H2,1H3,(H,15,16)
InChIKeyXLQIEAJBODNINU-UHFFFAOYSA-N
XLogP1.05
TPSA75.27 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 ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol
CID 112606991
2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 81322778
N-[2-[(cyclohexylamino)methyl]phenyl]acetamide
CID 66289861
4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide
CID 114480478
N-[2-[[(3-methoxycyclobutyl)amino]methyl]phenyl]acetamide
CID 113429848
N-[2-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenyl]acetamide
CID 114155218
N-[2-[[(2,4-dimethylcyclohexyl)amino]methyl]phenyl]acetamide
CID 66418273
N-[2-[(tert-butylamino)methyl]phenyl]acetamide
CID 66385215
1,1-dioxo-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)-2,3-dihydrothiophen-3-amine
CID 80650427
N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 103605385
N-[2-[(2-ethylanilino)methyl]phenyl]acetamide
CID 66385432
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-ethylacetamide
CID 60694028

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide?
The IUPAC name of N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide (CID 66419453) is N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide is CC(=O)Nc1ccccc1CNC1C=CS(=O)(=O)C1.
What is the InChIKey of N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide?
The InChIKey is XLQIEAJBODNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10(16)15-13-5-3-2-4-11(13)8-14-12-6-7-19(17,18)9-12/h2-7,12,14H,8-9H2,1H3,(H,15,16).
What are the key properties of N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide?
N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide has a molecular weight of 280.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide is sourced from PubChem (CID 66419453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).