(4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

C23H23N3O3S — CID 40813747

About (4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 40813747) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: (4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
• PubChem CID: 40813747
• Molecular Formula: C23H23N3O3S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.15
• IUPAC Name: (4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
• SMILES: O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N1CC=C(c2ccccc2)CC1
• InChI: InChI=1S/C23H23N3O3S/c27-20(25-12-8-17(9-13-25)16-5-2-1-3-6-16)15-26-21(28)23(24-22(26)29)11-4-7-19-18(23)10-14-30-19/h1-3,5-6,8,10,14H,4,7,9,11-13,15H2,(H,24,29)/t23-/m1/s1
• InChIKey: DUJLMCIYWIUSFL-HSZRJFAPSA-N
• XLogP: 3.15
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	3.15
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 (4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The IUPAC name of (4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 40813747) is (4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

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

The canonical SMILES for (4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N1CC=C(c2ccccc2)CC1.

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

The InChIKey is DUJLMCIYWIUSFL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23N3O3S/c27-20(25-12-8-17(9-13-25)16-5-2-1-3-6-16)15-26-21(28)23(24-22(26)29)11-4-7-19-18(23)10-14-30-19/h1-3,5-6,8,10,14H,4,7,9,11-13,15H2,(H,24,29)/t23-/m1/s1.

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

(4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 421.52 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3'-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 40813747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).