2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide

C17H21NO4S — CID 94006633

IUPAC2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESCc1cc2occ(CC(=O)NC[C@@H]3CCS(=O)(=O)C3)c2cc1C
InChIInChI=1S/C17H21NO4S/c1-11-5-15-14(9-22-16(15)6-12(11)2)7-17(19)18-8-13-3-4-23(20,21)10-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyVKAKKFISTXVXEE-ZDUSSCGKSA-N
MW335.43 g/mol
LogP2.14
Rot. Bonds4

About 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide

2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide (PubChem CID 94006633) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
PubChem CID94006633
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESCc1cc2occ(CC(=O)NC[C@@H]3CCS(=O)(=O)C3)c2cc1C
InChIInChI=1S/C17H21NO4S/c1-11-5-15-14(9-22-16(15)6-12(11)2)7-17(19)18-8-13-3-4-23(20,21)10-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyVKAKKFISTXVXEE-ZDUSSCGKSA-N
XLogP2.14
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide with MolForge

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide
CID 8939302
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]acetamide
CID 86950374
N-(4-aminocyclohexyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119474919
N-[2-[[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 35518370
N-(3-aminopropyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 119405292
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119386294
N-[2-(tert-butylamino)-2-oxoethyl]-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 34201561
2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63590687
4-(difluoromethoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,5-dimethylbenzamide
CID 95616061
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(4-hydroxy-2-methylpentyl)acetamide
CID 111447799
2-(5-tert-butyl-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18860548

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide (CID 94006633) is 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide is Cc1cc2occ(CC(=O)NC[C@@H]3CCS(=O)(=O)C3)c2cc1C.
What is the InChIKey of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The InChIKey is VKAKKFISTXVXEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-11-5-15-14(9-22-16(15)6-12(11)2)7-17(19)18-8-13-3-4-23(20,21)10-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide?
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide has a molecular weight of 335.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide is sourced from PubChem (CID 94006633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).