2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide

C18H16IN3O3S — CID 112777295

IUPAC2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide
SMILESO=C(CN1C(=O)NC2(CCCc3sccc32)C1=O)Nc1ccccc1I
InChIInChI=1S/C18H16IN3O3S/c19-12-4-1-2-5-13(12)20-15(23)10-22-16(24)18(21-17(22)25)8-3-6-14-11(18)7-9-26-14/h1-2,4-5,7,9H,3,6,8,10H2,(H,20,23)(H,21,25)
InChIKeyIFKWMBCVQFNORW-UHFFFAOYSA-N
MW481.32 g/mol
LogP3.07
Rot. Bonds3

About 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide

2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide (PubChem CID 112777295) has the molecular formula C18H16IN3O3S and a molecular weight of 481.32 g/mol. Its IUPAC name is 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide.

Molecular Properties

Compound Name2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide
PubChem CID112777295
Molecular FormulaC18H16IN3O3S
Molecular Weight481.32 g/mol
Exact Mass481.00
IUPAC Name2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide
SMILESO=C(CN1C(=O)NC2(CCCc3sccc32)C1=O)Nc1ccccc1I
InChIInChI=1S/C18H16IN3O3S/c19-12-4-1-2-5-13(12)20-15(23)10-22-16(24)18(21-17(22)25)8-3-6-14-11(18)7-9-26-14/h1-2,4-5,7,9H,3,6,8,10H2,(H,20,23)(H,21,25)
InChIKeyIFKWMBCVQFNORW-UHFFFAOYSA-N
XLogP3.07
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylacetamide
CID 7772282
N-(5-chloro-2-methylphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772136
N-(2-chloro-4-methylphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772274
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(2-phenylethyl)acetamide
CID 7772461
N-cyclopropyl-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772252
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7771796
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7771800
N-(3-acetylphenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772043
N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772171
N-(5-chloro-2-cyanophenyl)-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
CID 78539543
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide
CID 7772467
N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772165

Frequently Asked Questions

What is the IUPAC name of 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide?
The IUPAC name of 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide (CID 112777295) is 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide.
What is the SMILES notation for 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide?
The canonical SMILES for 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide is O=C(CN1C(=O)NC2(CCCc3sccc32)C1=O)Nc1ccccc1I.
What is the InChIKey of 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide?
The InChIKey is IFKWMBCVQFNORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O3S/c19-12-4-1-2-5-13(12)20-15(23)10-22-16(24)18(21-17(22)25)8-3-6-14-11(18)7-9-26-14/h1-2,4-5,7,9H,3,6,8,10H2,(H,20,23)(H,21,25).
What are the key properties of 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide?
2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide has a molecular weight of 481.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide is sourced from PubChem (CID 112777295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).