(4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

C14H16N2O5S2 — CID 11925906

IUPAC(4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@@]2(CCCc3sccc32)C(=O)N1[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C14H16N2O5S2/c17-10-7-23(20,21)6-9(10)16-12(18)14(15-13(16)19)4-1-2-11-8(14)3-5-22-11/h3,5,9-10,17H,1-2,4,6-7H2,(H,15,19)/t9-,10-,14+/m0/s1
InChIKeyMLKYRDGGLAZYRQ-PKFCDNJMSA-N
MW356.43 g/mol
LogP-0.01
Rot. Bonds1

About (4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 11925906) has the molecular formula C14H16N2O5S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID11925906
Molecular FormulaC14H16N2O5S2
Molecular Weight356.43 g/mol
Exact Mass356.05
IUPAC Name(4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@@]2(CCCc3sccc32)C(=O)N1[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C14H16N2O5S2/c17-10-7-23(20,21)6-9(10)16-12(18)14(15-13(16)19)4-1-2-11-8(14)3-5-22-11/h3,5,9-10,17H,1-2,4,6-7H2,(H,15,19)/t9-,10-,14+/m0/s1
InChIKeyMLKYRDGGLAZYRQ-PKFCDNJMSA-N
XLogP-0.01
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 11925743
(3S)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 11925778
(4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771937
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7919403
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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7771270
(4S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772587
(4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771310
N-cyclopropyl-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772252
(4R)-3'-[2-(4-chlorophenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772027
(4R)-3'-(2-morpholin-4-yl-2-oxoethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772053
3'-(3-carbazol-9-yl-2-hydroxypropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 78845669

Frequently Asked Questions

What is the IUPAC name of (4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 11925906) is (4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is O=C1N[C@@]2(CCCc3sccc32)C(=O)N1[C@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is MLKYRDGGLAZYRQ-PKFCDNJMSA-N. The full InChI is InChI=1S/C14H16N2O5S2/c17-10-7-23(20,21)6-9(10)16-12(18)14(15-13(16)19)4-1-2-11-8(14)3-5-22-11/h3,5,9-10,17H,1-2,4,6-7H2,(H,15,19)/t9-,10-,14+/m0/s1.
What are the key properties of (4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
(4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 356.43 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 11925906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).