2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

About 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7771270) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name	2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID	7771270
Molecular Formula	C17H21N3O5S2
Molecular Weight	411.51 g/mol
Exact Mass	411.09
IUPAC Name	2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILES	C[C@]1(NC(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)CCS(=O)(=O)C1
InChI	InChI=1S/C17H21N3O5S2/c1-16(6-8-27(24,25)10-16)18-13(21)9-20-14(22)17(19-15(20)23)5-2-3-12-11(17)4-7-26-12/h4,7H,2-3,5-6,8-10H2,1H3,(H,18,21)(H,19,23)/t16-,17+/m0/s1
InChIKey	MVBTXRWIAMQOLL-DLBZAZTESA-N
XLogP	0.52
TPSA	112.65 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?

The IUPAC name of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 7771270) is 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

What is the SMILES notation for 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?

The canonical SMILES for 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@]1(NC(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)CCS(=O)(=O)C1.

What is the InChIKey of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?

The InChIKey is MVBTXRWIAMQOLL-DLBZAZTESA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-16(6-8-27(24,25)10-16)18-13(21)9-20-14(22)17(19-15(20)23)5-2-3-12-11(17)4-7-26-12/h4,7H,2-3,5-6,8-10H2,1H3,(H,18,21)(H,19,23)/t16-,17+/m0/s1.

What are the key properties of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?

2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7771270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).