N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide

C16H19NO4S — CID 100653702

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide
SMILESCCc1ccc2occ(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C16H19NO4S/c1-3-11-4-5-15-13(8-11)14(9-21-15)16(18)17(2)12-6-7-22(19,20)10-12/h4-5,8-9,12H,3,6-7,10H2,1-2H3/t12-/m1/s1
InChIKeyYSIQBNZVQCKBIR-GFCCVEGCSA-N
MW321.40 g/mol
LogP2.25
Rot. Bonds3

About N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 100653702) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide
PubChem CID100653702
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide
SMILESCCc1ccc2occ(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C16H19NO4S/c1-3-11-4-5-15-13(8-11)14(9-21-15)16(18)17(2)12-6-7-22(19,20)10-12/h4-5,8-9,12H,3,6-7,10H2,1-2H3/t12-/m1/s1
InChIKeyYSIQBNZVQCKBIR-GFCCVEGCSA-N
XLogP2.25
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 40850857
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 40870827
N-(1,1-dioxothian-4-yl)-6-ethyl-N,2-dimethylquinoline-4-carboxamide
CID 70707240
5-ethyl-N-(2-hydroxyethyl)-N-(thian-4-yl)-1-benzofuran-3-carboxamide
CID 122141193
1-(1-benzofuran-3-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 43797742
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
N-(1,1-dioxothiolan-3-yl)-N-methylfuran-2-carboxamide
CID 2790131
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
CID 65307183
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethylfuran-3-carboxamide
CID 43053942
5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylfuran-2-carboxamide
CID 2337336

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide (CID 100653702) is N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide is CCc1ccc2occ(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c2c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is YSIQBNZVQCKBIR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-3-11-4-5-15-13(8-11)14(9-21-15)16(18)17(2)12-6-7-22(19,20)10-12/h4-5,8-9,12H,3,6-7,10H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 100653702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).