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

C19H17N3O5S — CID 7772229

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

N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 7772229) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 7772229
• Molecular Formula: C19H17N3O5S
• Molecular Weight: 399.43 g/mol
• Exact Mass: 399.09
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
• SMILES: O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O5S/c23-16(20-11-3-4-13-14(8-11)27-10-26-13)9-22-17(24)19(21-18(22)25)6-1-2-15-12(19)5-7-28-15/h3-5,7-8H,1-2,6,9-10H2,(H,20,23)(H,21,25)/t19-/m0/s1
• InChIKey: IBKPOIBWYZIUAR-IBGZPJMESA-N
• XLogP: 2.20
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.43
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (CID 7772229) is N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1ccc2c(c1)OCO2.

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

The InChIKey is IBKPOIBWYZIUAR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N3O5S/c23-16(20-11-3-4-13-14(8-11)27-10-26-13)9-22-17(24)19(21-18(22)25)6-1-2-15-12(19)5-7-28-15/h3-5,7-8H,1-2,6,9-10H2,(H,20,23)(H,21,25)/t19-/m0/s1.

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

N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 399.43 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 7772229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).