N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C16H19NO4S — CID 9369701

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)c1cc2ccccc2o1
InChIInChI=1S/C16H19NO4S/c1-11(15-9-13-4-2-3-5-14(13)21-15)17-16(18)8-12-6-7-22(19,20)10-12/h2-5,9,11-12H,6-8,10H2,1H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyAEHKNXXUVXKQCT-RYUDHWBXSA-N
MW321.40 g/mol
LogP2.43
Rot. Bonds4

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 9369701) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID9369701
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)c1cc2ccccc2o1
InChIInChI=1S/C16H19NO4S/c1-11(15-9-13-4-2-3-5-14(13)21-15)17-16(18)8-12-6-7-22(19,20)10-12/h2-5,9,11-12H,6-8,10H2,1H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyAEHKNXXUVXKQCT-RYUDHWBXSA-N
XLogP2.43
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021412
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 55395187
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(1-benzofuran-2-yl)ethyl]acetamide
CID 119691713
2-(azetidin-3-yl)-N-[1-(1-benzofuran-2-yl)ethyl]acetamide
CID 64618561
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41249424
N-[1-(1-benzofuran-2-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide
CID 51206826
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867249
N-[1-(1-benzofuran-2-yl)ethyl]-3-cyclohexylpropanamide
CID 18198408
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]acetamide
CID 18144877
N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55394808
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 51883476

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 9369701) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is C[C@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)c1cc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is AEHKNXXUVXKQCT-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-11(15-9-13-4-2-3-5-14(13)21-15)17-16(18)8-12-6-7-22(19,20)10-12/h2-5,9,11-12H,6-8,10H2,1H3,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 321.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 9369701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).