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

C16H20N2O4S — CID 124848485

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide
SMILESCc1coc2ccc(NC(=O)CN(C)[C@H]3CCS(=O)(=O)C3)cc12
InChIInChI=1S/C16H20N2O4S/c1-11-9-22-15-4-3-12(7-14(11)15)17-16(19)8-18(2)13-5-6-23(20,21)10-13/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyMYFUMCZFQKBFDO-ZDUSSCGKSA-N
MW336.41 g/mol
LogP1.80
Rot. Bonds4

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

2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide (PubChem CID 124848485) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide
PubChem CID124848485
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide
SMILESCc1coc2ccc(NC(=O)CN(C)[C@H]3CCS(=O)(=O)C3)cc12
InChIInChI=1S/C16H20N2O4S/c1-11-9-22-15-4-3-12(7-14(11)15)17-16(19)8-18(2)13-5-6-23(20,21)10-13/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyMYFUMCZFQKBFDO-ZDUSSCGKSA-N
XLogP1.80
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894928
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894925
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 2404080
N-(4-cyclopentylsulfanylphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 94070419
N-(4-cyclopentylsulfanylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 94070420
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-ethyl-2-methylindol-5-yl)acetamide
CID 131921817

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide (CID 124848485) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide is Cc1coc2ccc(NC(=O)CN(C)[C@H]3CCS(=O)(=O)C3)cc12.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide?
The InChIKey is MYFUMCZFQKBFDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11-9-22-15-4-3-12(7-14(11)15)17-16(19)8-18(2)13-5-6-23(20,21)10-13/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,17,19)/t13-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide?
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide has a molecular weight of 336.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide is sourced from PubChem (CID 124848485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).