4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide

C13H16N2O3S — CID 114480478

IUPAC4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O3S/c1-9-6-10(13(14)16)2-3-11(9)7-15-12-4-5-19(17,18)8-12/h2-6,12,15H,7-8H2,1H3,(H2,14,16)
InChIKeyVYSXUHDSRQPMJL-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.49
Rot. Bonds4

About 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide

4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide (PubChem CID 114480478) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide
PubChem CID114480478
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O3S/c1-9-6-10(13(14)16)2-3-11(9)7-15-12-4-5-19(17,18)8-12/h2-6,12,15H,7-8H2,1H3,(H2,14,16)
InChIKeyVYSXUHDSRQPMJL-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-hydroxycyclobutyl)amino]methyl]-3-methylbenzamide
CID 114480489
2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77099054
4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-3-methylbenzamide
CID 114503397
3-methyl-4-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzamide
CID 114480476
3-methyl-4-[(propan-2-ylamino)methyl]benzamide
CID 114479524
3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103255034
4-[(2-cyclopropylpropan-2-ylamino)methyl]-3-methylbenzamide
CID 114110930
3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide
CID 114480273
4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzamide
CID 114480409
4-(anilinomethyl)-3-methylbenzamide
CID 114479545
1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine
CID 60694676
4-[[(5-amino-5-oxopentyl)amino]methyl]-3-methylbenzamide
CID 106237505

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide?
The IUPAC name of 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide (CID 114480478) is 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide.
What is the SMILES notation for 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide?
The canonical SMILES for 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1CNC1C=CS(=O)(=O)C1.
What is the InChIKey of 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide?
The InChIKey is VYSXUHDSRQPMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-6-10(13(14)16)2-3-11(9)7-15-12-4-5-19(17,18)8-12/h2-6,12,15H,7-8H2,1H3,(H2,14,16).
What are the key properties of 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide?
4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide has a molecular weight of 280.35 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide is sourced from PubChem (CID 114480478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).