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

C19H17FN2O4S — CID 7771456

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

(4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 7771456) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is (4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: (4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
• PubChem CID: 7771456
• Molecular Formula: C19H17FN2O4S
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.09
• IUPAC Name: (4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
• SMILES: COc1ccc(F)cc1C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O
• InChI: InChI=1S/C19H17FN2O4S/c1-26-15-5-4-11(20)9-12(15)14(23)10-22-17(24)19(21-18(22)25)7-2-3-16-13(19)6-8-27-16/h4-6,8-9H,2-3,7,10H2,1H3,(H,21,25)/t19-/m0/s1
• InChIKey: GCQDXOWVPPUSHM-IBGZPJMESA-N
• XLogP: 2.86
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	2.86
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 (4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The IUPAC name of (4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 7771456) is (4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

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

The canonical SMILES for (4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is COc1ccc(F)cc1C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O.

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

The InChIKey is GCQDXOWVPPUSHM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-26-15-5-4-11(20)9-12(15)14(23)10-22-17(24)19(21-18(22)25)7-2-3-16-13(19)6-8-27-16/h4-6,8-9H,2-3,7,10H2,1H3,(H,21,25)/t19-/m0/s1.

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

(4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 388.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 7771456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).