(2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C21H23N3O4S — CID 9452933

IUPAC(2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)N2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1
InChIInChI=1S/C21H23N3O4S/c1-13(18(25)22-12-14-5-7-15(28-2)8-6-14)24-19(26)21(23-20(24)27)10-3-4-17-16(21)9-11-29-17/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,22,25)(H,23,27)/t13-,21-/m1/s1
InChIKeyVCHXGDGSUSYRGS-LRTDBIEQSA-N
MW413.50 g/mol
LogP2.55
Rot. Bonds5

About (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide

(2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 9452933) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID9452933
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)N2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1
InChIInChI=1S/C21H23N3O4S/c1-13(18(25)22-12-14-5-7-15(28-2)8-6-14)24-19(26)21(23-20(24)27)10-3-4-17-16(21)9-11-29-17/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,22,25)(H,23,27)/t13-,21-/m1/s1
InChIKeyVCHXGDGSUSYRGS-LRTDBIEQSA-N
XLogP2.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide
CID 25443735
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide
CID 25443733
(2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide
CID 41155193
methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 7772627
(4S)-3'-[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 9465796
2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2706117
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740
(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide
CID 7919395
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7771594
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 1439182
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
CID 24598970

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 9452933) is (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@@H](C)N2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1.
What is the InChIKey of (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is VCHXGDGSUSYRGS-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13(18(25)22-12-14-5-7-15(28-2)8-6-14)24-19(26)21(23-20(24)27)10-3-4-17-16(21)9-11-29-17/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,22,25)(H,23,27)/t13-,21-/m1/s1.
What are the key properties of (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
(2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9452933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).