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

C16H21N3O3S — CID 7919395

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

2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide (PubChem CID 7919395) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide
• PubChem CID: 7919395
• Molecular Formula: C16H21N3O3S
• Molecular Weight: 335.43 g/mol
• Exact Mass: 335.13
• IUPAC Name: 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O
• InChI: InChI=1S/C16H21N3O3S/c1-3-18(4-2)13(20)10-19-14(21)16(17-15(19)22)8-5-6-12-11(16)7-9-23-12/h7,9H,3-6,8,10H2,1-2H3,(H,17,22)/t16-/m1/s1
• InChIKey: SMWFANITYGBCEJ-MRXNPFEDSA-N
• XLogP: 1.70
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.43
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide (CID 7919395) is 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide.

What is the SMILES notation for 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide?

The canonical SMILES for 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O.

What is the InChIKey of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide?

The InChIKey is SMWFANITYGBCEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-18(4-2)13(20)10-19-14(21)16(17-15(19)22)8-5-6-12-11(16)7-9-23-12/h7,9H,3-6,8,10H2,1-2H3,(H,17,22)/t16-/m1/s1.

What are the key properties of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide?

2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide has a molecular weight of 335.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide is sourced from PubChem (CID 7919395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).