2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide

C23H17N3O2S — CID 46582553

IUPAC2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
SMILESO=C(Cc1coc2ccc3ccccc3c12)Nc1cccc(-n2cc[nH]c2=S)c1
InChIInChI=1S/C23H17N3O2S/c27-21(25-17-5-3-6-18(13-17)26-11-10-24-23(26)29)12-16-14-28-20-9-8-15-4-1-2-7-19(15)22(16)20/h1-11,13-14H,12H2,(H,24,29)(H,25,27)
InChIKeyAUZZDWPYOBIGEY-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.62
Rot. Bonds4

About 2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide

2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide (PubChem CID 46582553) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
PubChem CID46582553
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
SMILESO=C(Cc1coc2ccc3ccccc3c12)Nc1cccc(-n2cc[nH]c2=S)c1
InChIInChI=1S/C23H17N3O2S/c27-21(25-17-5-3-6-18(13-17)26-11-10-24-23(26)29)12-16-14-28-20-9-8-15-4-1-2-7-19(15)22(16)20/h1-11,13-14H,12H2,(H,24,29)(H,25,27)
InChIKeyAUZZDWPYOBIGEY-UHFFFAOYSA-N
XLogP5.62
TPSA62.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-3-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 38781899
N-[3-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 46468222
2-acetamido-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 99782690
2-benzo[e][1]benzofuran-1-yl-N-[3-(1,3-oxazol-5-yl)phenyl]acetamide
CID 55833347
2-benzo[e][1]benzofuran-1-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1281578
2-benzo[e][1]benzofuran-1-yl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922400
2-benzo[e][1]benzofuran-1-yl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 4728274
2-benzo[e][1]benzofuran-1-yl-N-(4-methyl-3-nitrophenyl)acetamide
CID 16797044
2-benzo[e][1]benzofuran-1-yl-N-(2-chlorophenyl)acetamide
CID 829773
2-benzo[e][1]benzofuran-1-yl-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 7915193
2-benzo[e][1]benzofuran-1-yl-N'-[2-(2-oxo-1-pyridinyl)acetyl]acetohydrazide
CID 9077912
3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
CID 25337492

Frequently Asked Questions

What is the IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
The IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide (CID 46582553) is 2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
The canonical SMILES for 2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide is O=C(Cc1coc2ccc3ccccc3c12)Nc1cccc(-n2cc[nH]c2=S)c1.
What is the InChIKey of 2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
The InChIKey is AUZZDWPYOBIGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c27-21(25-17-5-3-6-18(13-17)26-11-10-24-23(26)29)12-16-14-28-20-9-8-15-4-1-2-7-19(15)22(16)20/h1-11,13-14H,12H2,(H,24,29)(H,25,27).
What are the key properties of 2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide has a molecular weight of 399.48 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 46582553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).