(4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

C22H26N2O3S — CID 7771310

IUPAC(4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@]2(CCCc3sccc32)C(=O)N1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26N2O3S/c25-18(21-9-13-6-14(10-21)8-15(7-13)11-21)12-24-19(26)22(23-20(24)27)4-1-2-17-16(22)3-5-28-17/h3,5,13-15H,1-2,4,6-12H2,(H,23,27)/t13?,14?,15?,21?,22-/m0/s1
InChIKeyXVSDPVVTEGTCSD-HGYUOFABSA-N
MW398.53 g/mol
LogP3.62
Rot. Bonds3

About (4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 7771310) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID7771310
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@]2(CCCc3sccc32)C(=O)N1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26N2O3S/c25-18(21-9-13-6-14(10-21)8-15(7-13)11-21)12-24-19(26)22(23-20(24)27)4-1-2-17-16(22)3-5-28-17/h3,5,13-15H,1-2,4,6-12H2,(H,23,27)/t13?,14?,15?,21?,22-/m0/s1
InChIKeyXVSDPVVTEGTCSD-HGYUOFABSA-N
XLogP3.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772587
N-cyclopropyl-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772252
N-cyclohexyl-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methylacetamide
CID 7772570
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide
CID 7919395
(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-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771390
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(4-methylcyclohexyl)acetamide
CID 7771871
(4R)-3'-(2-morpholin-4-yl-2-oxoethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772053
(4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771937
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylacetamide
CID 7772282
(4S)-3'-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771601
(4S)-3'-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 2527015

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 7771310) is (4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is O=C1N[C@]2(CCCc3sccc32)C(=O)N1CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is XVSDPVVTEGTCSD-HGYUOFABSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-18(21-9-13-6-14(10-21)8-15(7-13)11-21)12-24-19(26)22(23-20(24)27)4-1-2-17-16(22)3-5-28-17/h3,5,13-15H,1-2,4,6-12H2,(H,23,27)/t13?,14?,15?,21?,22-/m0/s1.
What are the key properties of (4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
(4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 398.53 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-[2-(1-adamantyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 7771310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).