2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide

C23H21N3O3S2 — CID 41113491

IUPAC2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C23H21N3O3S2/c27-19(24-20(18-9-5-12-30-18)15-6-2-1-3-7-15)14-26-21(28)23(25-22(26)29)11-4-8-17-16(23)10-13-31-17/h1-3,5-7,9-10,12-13,20H,4,8,11,14H2,(H,24,27)(H,25,29)/t20-,23+/m1/s1
InChIKeyQJGGEGIVTWZKRB-OFNKIYASSA-N
MW451.57 g/mol
LogP3.80
Rot. Bonds5

About 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide

2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 41113491) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID41113491
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C23H21N3O3S2/c27-19(24-20(18-9-5-12-30-18)15-6-2-1-3-7-15)14-26-21(28)23(25-22(26)29)11-4-8-17-16(23)10-13-31-17/h1-3,5-7,9-10,12-13,20H,4,8,11,14H2,(H,24,27)(H,25,29)/t20-,23+/m1/s1
InChIKeyQJGGEGIVTWZKRB-OFNKIYASSA-N
XLogP3.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9456729
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7771594
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylacetamide
CID 7772282
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
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772656
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide
CID 24553080
2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 17475325
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(2-phenylethyl)acetamide
CID 7772461
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(3-phenylpropyl)acetamide
CID 7772467
N-cyclopropyl-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772252
2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide
CID 112777295
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41138688

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (CID 41113491) is 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N[C@H](c1ccccc1)c1cccs1.
What is the InChIKey of 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is QJGGEGIVTWZKRB-OFNKIYASSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c27-19(24-20(18-9-5-12-30-18)15-6-2-1-3-7-15)14-26-21(28)23(25-22(26)29)11-4-8-17-16(23)10-13-31-17/h1-3,5-7,9-10,12-13,20H,4,8,11,14H2,(H,24,27)(H,25,29)/t20-,23+/m1/s1.
What are the key properties of 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 451.57 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 41113491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).