methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate

C19H18N2O4S — CID 7772627

About methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate

methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate (PubChem CID 7772627) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
• PubChem CID: 7772627
• Molecular Formula: C19H18N2O4S
• Molecular Weight: 370.43 g/mol
• Exact Mass: 370.10
• IUPAC Name: methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c1
• InChI: InChI=1S/C19H18N2O4S/c1-25-16(22)13-5-2-4-12(10-13)11-21-17(23)19(20-18(21)24)8-3-6-15-14(19)7-9-26-15/h2,4-5,7,9-10H,3,6,8,11H2,1H3,(H,20,24)/t19-/m0/s1
• InChIKey: FNOKVHOOJSJPCD-IBGZPJMESA-N
• XLogP: 2.82
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.43
LogP ≤ 5	2.82
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 methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?

The IUPAC name of methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate (CID 7772627) is methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate.

What is the SMILES notation for methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?

The canonical SMILES for methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c1.

What is the InChIKey of methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?

The InChIKey is FNOKVHOOJSJPCD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-25-16(22)13-5-2-4-12(10-13)11-21-17(23)19(20-18(21)24)8-3-6-15-14(19)7-9-26-15/h2,4-5,7,9-10H,3,6,8,11H2,1H3,(H,20,24)/t19-/m0/s1.

What are the key properties of methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?

methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate has a molecular weight of 370.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate is sourced from PubChem (CID 7772627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).