2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide

C18H22N2O5S — CID 8939302

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide
SMILESCCc1ccc2c(CC(=O)NNC(=O)C[C@@H]3CCS(=O)(=O)C3)coc2c1
InChIInChI=1S/C18H22N2O5S/c1-2-12-3-4-15-14(10-25-16(15)7-12)9-18(22)20-19-17(21)8-13-5-6-26(23,24)11-13/h3-4,7,10,13H,2,5-6,8-9,11H2,1H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeySRCDTIXGKPIWOZ-ZDUSSCGKSA-N
MW378.45 g/mol
LogP1.51
Rot. Bonds5

About 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide

2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide (PubChem CID 8939302) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide
PubChem CID8939302
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide
SMILESCCc1ccc2c(CC(=O)NNC(=O)C[C@@H]3CCS(=O)(=O)C3)coc2c1
InChIInChI=1S/C18H22N2O5S/c1-2-12-3-4-15-14(10-25-16(15)7-12)9-18(22)20-19-17(21)8-13-5-6-26(23,24)11-13/h3-4,7,10,13H,2,5-6,8-9,11H2,1H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeySRCDTIXGKPIWOZ-ZDUSSCGKSA-N
XLogP1.51
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006633
2-(6-ethyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 18107939
N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]furan-2-carbohydrazide
CID 18159487
2-(6-ethyl-1-benzofuran-3-yl)acetic acid
CID 2393677
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(6-ethyl-1-benzofuran-3-yl)acetohydrazide
CID 9470559
N-(2,3-dihydro-1H-inden-1-yl)-2-(6-ethyl-1-benzofuran-3-yl)acetamide
CID 18103846
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
3-chloro-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]benzohydrazide
CID 8913304
N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]-3,4-dimethoxybenzohydrazide
CID 18164667
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
2-(6-ethyl-1-benzofuran-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2446439

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide (CID 8939302) is 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide is CCc1ccc2c(CC(=O)NNC(=O)C[C@@H]3CCS(=O)(=O)C3)coc2c1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide?
The InChIKey is SRCDTIXGKPIWOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-2-12-3-4-15-14(10-25-16(15)7-12)9-18(22)20-19-17(21)8-13-5-6-26(23,24)11-13/h3-4,7,10,13H,2,5-6,8-9,11H2,1H3,(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide?
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide has a molecular weight of 378.45 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-N'-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]acetohydrazide is sourced from PubChem (CID 8939302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).