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

C12H13N3O3S — CID 4826065

IUPAC2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
SMILESNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O
InChIInChI=1S/C12H13N3O3S/c13-9(16)6-15-10(17)12(14-11(15)18)4-1-2-8-7(12)3-5-19-8/h3,5H,1-2,4,6H2,(H2,13,16)(H,14,18)
InChIKeyKFWWJJPDHJODLB-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.32
Rot. Bonds2

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

2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide (PubChem CID 4826065) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide.

Molecular Properties

Compound Name2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
PubChem CID4826065
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
SMILESNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O
InChIInChI=1S/C12H13N3O3S/c13-9(16)6-15-10(17)12(14-11(15)18)4-1-2-8-7(12)3-5-19-8/h3,5H,1-2,4,6H2,(H2,13,16)(H,14,18)
InChIKeyKFWWJJPDHJODLB-UHFFFAOYSA-N
XLogP0.32
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?
The IUPAC name of 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide (CID 4826065) is 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide.
What is the SMILES notation for 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?
The canonical SMILES for 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide is NC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O.
What is the InChIKey of 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?
The InChIKey is KFWWJJPDHJODLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-9(16)6-15-10(17)12(14-11(15)18)4-1-2-8-7(12)3-5-19-8/h3,5H,1-2,4,6H2,(H2,13,16)(H,14,18).
What are the key properties of 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide?
2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide has a molecular weight of 279.32 g/mol, XLogP of 0.32, 2 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)acetamide is sourced from PubChem (CID 4826065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).