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

C21H23N3O3S2 — CID 41291971

IUPAC2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CN(C)C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1
InChIInChI=1S/C21H23N3O3S2/c1-23(12-14-5-7-15(28-2)8-6-14)18(25)13-24-19(26)21(22-20(24)27)10-3-4-17-16(21)9-11-29-17/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,22,27)/t21-/m1/s1
InChIKeyQCONLRXOEFCHAB-OAQYLSRUSA-N
MW429.57 g/mol
LogP3.21
Rot. Bonds5

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

2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 41291971) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID41291971
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CN(C)C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1
InChIInChI=1S/C21H23N3O3S2/c1-23(12-14-5-7-15(28-2)8-6-14)18(25)13-24-19(26)21(22-20(24)27)10-3-4-17-16(21)9-11-29-17/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,22,27)/t21-/m1/s1
InChIKeyQCONLRXOEFCHAB-OAQYLSRUSA-N
XLogP3.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide
CID 7919395
N-benzyl-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-propan-2-ylacetamide
CID 7771752
N-cyclohexyl-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methylacetamide
CID 7772570
N-benzyl-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-methylacetamide
CID 2705995
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7771781
N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide
CID 112816736
(4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771390
(4S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772587
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 17453320
(4R)-3'-[2-(4-chlorophenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772027
(4S)-3'-[2-(4-fluorophenyl)sulfanylethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 40882101
(4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771310

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-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 41291971) is 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CN(C)C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1.
What is the InChIKey of 2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is QCONLRXOEFCHAB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-23(12-14-5-7-15(28-2)8-6-14)18(25)13-24-19(26)21(22-20(24)27)10-3-4-17-16(21)9-11-29-17/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,22,27)/t21-/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-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 429.57 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 41291971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).