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

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

N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 7772650) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

Compound Name	N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
PubChem CID	7772650
Molecular Formula	C20H20ClN3O3S
Molecular Weight	417.92 g/mol
Exact Mass	417.09
IUPAC Name	N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
SMILES	C[C@H](NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)c1cccc(Cl)c1
InChI	InChI=1S/C20H20ClN3O3S/c1-12(13-4-2-5-14(21)10-13)22-17(25)11-24-18(26)20(23-19(24)27)8-3-6-16-15(20)7-9-28-16/h2,4-5,7,9-10,12H,3,6,8,11H2,1H3,(H,22,25)(H,23,27)/t12-,20-/m0/s1
InChIKey	JQRBDGOBHJQNGX-YUNKPMOVSA-N
XLogP	3.36
TPSA	78.51 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.92
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (CID 7772650) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is C[C@H](NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)c1cccc(Cl)c1.

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

The InChIKey is JQRBDGOBHJQNGX-YUNKPMOVSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-12(13-4-2-5-14(21)10-13)22-17(25)11-24-18(26)20(23-19(24)27)8-3-6-16-15(20)7-9-28-16/h2,4-5,7,9-10,12H,3,6,8,11H2,1H3,(H,22,25)(H,23,27)/t12-,20-/m0/s1.

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

N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 417.92 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 7772650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).