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

C19H15ClN4O3S — CID 7772171

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

N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 7772171) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 7772171
• Molecular Formula: C19H15ClN4O3S
• Molecular Weight: 414.87 g/mol
• Exact Mass: 414.06
• IUPAC Name: N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
• SMILES: N#Cc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O
• InChI: InChI=1S/C19H15ClN4O3S/c20-12-4-3-11(9-21)14(8-12)22-16(25)10-24-17(26)19(23-18(24)27)6-1-2-15-13(19)5-7-28-15/h3-5,7-8H,1-2,6,10H2,(H,22,25)(H,23,27)/t19-/m0/s1
• InChIKey: XSCITJRDRMAMSB-IBGZPJMESA-N
• XLogP: 3.00
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.87
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
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 N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (CID 7772171) is N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is N#Cc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O.

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

The InChIKey is XSCITJRDRMAMSB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c20-12-4-3-11(9-21)14(8-12)22-16(25)10-24-17(26)19(23-18(24)27)6-1-2-15-13(19)5-7-28-15/h3-5,7-8H,1-2,6,10H2,(H,22,25)(H,23,27)/t19-/m0/s1.

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

N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 414.87 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-cyanophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 7772171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).