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

C19H19N3O3S — CID 41155193

IUPAC(2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide
SMILESC[C@@H](C(=O)Nc1ccccc1)N1C(=O)N[C@@]2(CCCc3sccc32)C1=O
InChIInChI=1S/C19H19N3O3S/c1-12(16(23)20-13-6-3-2-4-7-13)22-17(24)19(21-18(22)25)10-5-8-15-14(19)9-11-26-15/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,20,23)(H,21,25)/t12-,19+/m0/s1
InChIKeyFHEJMTFKRHKDAM-HXPMCKFVSA-N
MW369.45 g/mol
LogP2.86
Rot. Bonds3

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

(2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide (PubChem CID 41155193) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide
PubChem CID41155193
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide
SMILESC[C@@H](C(=O)Nc1ccccc1)N1C(=O)N[C@@]2(CCCc3sccc32)C1=O
InChIInChI=1S/C19H19N3O3S/c1-12(16(23)20-13-6-3-2-4-7-13)22-17(24)19(21-18(22)25)10-5-8-15-14(19)9-11-26-15/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,20,23)(H,21,25)/t12-,19+/m0/s1
InChIKeyFHEJMTFKRHKDAM-HXPMCKFVSA-N
XLogP2.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylacetamide
CID 7772282
(2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9452933
(2S)-N-(3-chlorophenyl)-2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]propanamide
CID 7916507
(2R)-N-[4-(dimethylamino)phenyl]-2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]propanamide
CID 2568044
(4S)-3'-[(2S)-1-[(2R)-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 9465795
(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
(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)-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
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7771594
N-benzyl-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-propan-2-ylacetamide
CID 7771752
2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-(2-iodophenyl)acetamide
CID 112777295
N-(3-acetylphenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide (CID 41155193) is (2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide is C[C@@H](C(=O)Nc1ccccc1)N1C(=O)N[C@@]2(CCCc3sccc32)C1=O.
What is the InChIKey of (2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide?
The InChIKey is FHEJMTFKRHKDAM-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12(16(23)20-13-6-3-2-4-7-13)22-17(24)19(21-18(22)25)10-5-8-15-14(19)9-11-26-15/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,20,23)(H,21,25)/t12-,19+/m0/s1.
What are the key properties of (2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide?
(2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide has a molecular weight of 369.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide is sourced from PubChem (CID 41155193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).