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

C21H21N3O3S — CID 4879273

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

3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 4879273) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: 3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
• PubChem CID: 4879273
• Molecular Formula: C21H21N3O3S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.13
• IUPAC Name: 3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
• SMILES: O=C(CN1C(=O)NC2(CCCc3sccc32)C1=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C21H21N3O3S/c25-18(23-10-7-14-4-1-2-5-15(14)12-23)13-24-19(26)21(22-20(24)27)9-3-6-17-16(21)8-11-28-17/h1-2,4-5,8,11H,3,6-7,9-10,12-13H2,(H,22,27)
• InChIKey: GXCXCOWGDCTBEA-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	2.42
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 3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The IUPAC name of 3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 4879273) is 3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

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

The canonical SMILES for 3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is O=C(CN1C(=O)NC2(CCCc3sccc32)C1=O)N1CCc2ccccc2C1.

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

The InChIKey is GXCXCOWGDCTBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-18(23-10-7-14-4-1-2-5-15(14)12-23)13-24-19(26)21(22-20(24)27)9-3-6-17-16(21)8-11-28-17/h1-2,4-5,8,11H,3,6-7,9-10,12-13H2,(H,22,27).

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

3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 395.48 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 4879273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).