(4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

C21H18N2O5S — CID 7771802

IUPAC(4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)cc(=O)oc2c1
InChIInChI=1S/C21H18N2O5S/c1-27-13-4-5-14-12(9-18(24)28-16(14)10-13)11-23-19(25)21(22-20(23)26)7-2-3-17-15(21)6-8-29-17/h4-6,8-10H,2-3,7,11H2,1H3,(H,22,26)/t21-/m0/s1
InChIKeyUVVGHRPFKQFNDB-NRFANRHFSA-N
MW410.45 g/mol
LogP3.15
Rot. Bonds3

About (4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 7771802) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID7771802
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)cc(=O)oc2c1
InChIInChI=1S/C21H18N2O5S/c1-27-13-4-5-14-12(9-18(24)28-16(14)10-13)11-23-19(25)21(22-20(23)26)7-2-3-17-15(21)6-8-29-17/h4-6,8-10H,2-3,7,11H2,1H3,(H,22,26)/t21-/m0/s1
InChIKeyUVVGHRPFKQFNDB-NRFANRHFSA-N
XLogP3.15
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3'-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 78539491
3-[(7-methoxy-2-oxochromen-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 3886642
(4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41136752
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
5-(4-chlorophenyl)-3-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 5032782
(5R)-3-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7242212
(4S)-3'-[2-(3-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41239336
(5R)-5-ethyl-3-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 7179542
3'-[(2-propan-2-yloxyphenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 71939550
methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 7772627
(4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771561
3'-[(2,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 17407869

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 7771802) is (4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is COc1ccc2c(CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)cc(=O)oc2c1.
What is the InChIKey of (4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is UVVGHRPFKQFNDB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-27-13-4-5-14-12(9-18(24)28-16(14)10-13)11-23-19(25)21(22-20(23)26)7-2-3-17-15(21)6-8-29-17/h4-6,8-10H,2-3,7,11H2,1H3,(H,22,26)/t21-/m0/s1.
What are the key properties of (4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
(4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 410.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 7771802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).