(4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

C21H18N2O4S — CID 40855150

About (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 40855150) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
• PubChem CID: 40855150
• Molecular Formula: C21H18N2O4S
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.10
• IUPAC Name: (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
• SMILES: Cc1c(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)oc2ccccc12
• InChI: InChI=1S/C21H18N2O4S/c1-12-13-5-2-3-6-16(13)27-18(12)15(24)11-23-19(25)21(22-20(23)26)9-4-7-17-14(21)8-10-28-17/h2-3,5-6,8,10H,4,7,9,11H2,1H3,(H,22,26)/t21-/m1/s1
• InChIKey: SAZPREWVYPVAKJ-OAQYLSRUSA-N
• XLogP: 3.77
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The IUPAC name of (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 40855150) is (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is Cc1c(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)oc2ccccc12.

What is the InChIKey of (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The InChIKey is SAZPREWVYPVAKJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-12-13-5-2-3-6-16(13)27-18(12)15(24)11-23-19(25)21(22-20(23)26)9-4-7-17-14(21)8-10-28-17/h2-3,5-6,8,10H,4,7,9,11H2,1H3,(H,22,26)/t21-/m1/s1.

What are the key properties of (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

(4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 394.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 40855150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).