2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C16H21NO4S — CID 110753788

IUPAC2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CC1COc2ccccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO4S/c1-2-17(13-7-8-22(19,20)11-13)16(18)9-12-10-21-15-6-4-3-5-14(12)15/h3-6,12-13H,2,7-11H2,1H3
InChIKeySECBSHJJXVSJAA-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.59
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 110753788) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID110753788
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CC1COc2ccccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO4S/c1-2-17(13-7-8-22(19,20)11-13)16(18)9-12-10-21-15-6-4-3-5-14(12)15/h3-6,12-13H,2,7-11H2,1H3
InChIKeySECBSHJJXVSJAA-UHFFFAOYSA-N
XLogP1.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110853781
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(oxan-3-yl)acetamide
CID 110853784
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1H-pyrrol-2-yl)acetamide
CID 110690842
2-(2-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78760290
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 110699576
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
CID 60546311

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 110753788) is 2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CC1COc2ccccc21)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is SECBSHJJXVSJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-2-17(13-7-8-22(19,20)11-13)16(18)9-12-10-21-15-6-4-3-5-14(12)15/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 323.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 110753788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).