2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide

C13H16N2O4S — CID 81420200

IUPAC2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide
SMILESCCOc1cccc(N)c1C(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O4S/c1-2-19-11-5-3-4-10(14)12(11)13(16)15-9-6-7-20(17,18)8-9/h3-7,9H,2,8,14H2,1H3,(H,15,16)
InChIKeyYMLPFAMOOINZTI-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.71
Rot. Bonds4

About 2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide

2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide (PubChem CID 81420200) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide
PubChem CID81420200
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide
SMILESCCOc1cccc(N)c1C(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O4S/c1-2-19-11-5-3-4-10(14)12(11)13(16)15-9-6-7-20(17,18)8-9/h3-7,9H,2,8,14H2,1H3,(H,15,16)
InChIKeyYMLPFAMOOINZTI-UHFFFAOYSA-N
XLogP0.71
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-cyclooctyl-6-ethoxybenzamide
CID 81396294
2-amino-N-(2,4-dimethylcyclohexyl)-6-ethoxybenzamide
CID 81395055
2-amino-6-ethoxy-N-(3-ethylpentan-3-yl)benzamide
CID 81420265
2-amino-N-(2,2-dimethylpropyl)-6-ethoxybenzamide
CID 81420510
methyl 2-[(2-amino-6-ethoxybenzoyl)amino]acetate
CID 81410265
2-amino-6-ethoxy-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 107211215
2-amino-6-ethoxy-N-[1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 81420087
N-cyclopentyl-2,6-diethoxybenzamide
CID 118034872
2-amino-6-ethoxy-N-(2-methylbutyl)benzamide
CID 81420937
2-amino-6-ethoxy-N-(1,3-thiazol-2-yl)benzamide
CID 81409659
2-amino-N-(2-bromophenyl)-6-ethoxybenzamide
CID 81410099
2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-ethoxybenzamide
CID 106343706

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide?
The IUPAC name of 2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide (CID 81420200) is 2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide?
The canonical SMILES for 2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide is CCOc1cccc(N)c1C(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide?
The InChIKey is YMLPFAMOOINZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-19-11-5-3-4-10(14)12(11)13(16)15-9-6-7-20(17,18)8-9/h3-7,9H,2,8,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide?
2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide has a molecular weight of 296.35 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide is sourced from PubChem (CID 81420200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).