(4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

C24H18N2O4S — CID 41136752

IUPAC(4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C24H18N2O4S/c27-20-12-15(21-16-5-2-1-4-14(16)7-8-18(21)30-20)13-26-22(28)24(25-23(26)29)10-3-6-19-17(24)9-11-31-19/h1-2,4-5,7-9,11-12H,3,6,10,13H2,(H,25,29)/t24-/m1/s1
InChIKeyJPHLAHJVGKDELO-XMMPIXPASA-N
MW430.49 g/mol
LogP4.29
Rot. Bonds2

About (4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 41136752) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is (4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID41136752
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC Name(4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C24H18N2O4S/c27-20-12-15(21-16-5-2-1-4-14(16)7-8-18(21)30-20)13-26-22(28)24(25-23(26)29)10-3-6-19-17(24)9-11-31-19/h1-2,4-5,7-9,11-12H,3,6,10,13H2,(H,25,29)/t24-/m1/s1
InChIKeyJPHLAHJVGKDELO-XMMPIXPASA-N
XLogP4.29
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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
(4S)-3'-[(7-methoxy-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771802
(5R,6S)-6-methyl-3-[(3-oxobenzo[f]chromen-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2633767
3'-[(2-propan-2-yloxyphenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 71939550
(4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771561
(4R)-3'-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 25438619
(4S)-3'-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 25438623
(4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41143646
(4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 40855150
3'-(3-carbazol-9-yl-2-hydroxypropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 78845669
(4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 40953388
3'-(3-phenylprop-2-enyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 73391006

Frequently Asked Questions

What is the IUPAC name of (4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 41136752) is (4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is O=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is JPHLAHJVGKDELO-XMMPIXPASA-N. The full InChI is InChI=1S/C24H18N2O4S/c27-20-12-15(21-16-5-2-1-4-14(16)7-8-18(21)30-20)13-26-22(28)24(25-23(26)29)10-3-6-19-17(24)9-11-31-19/h1-2,4-5,7-9,11-12H,3,6,10,13H2,(H,25,29)/t24-/m1/s1.
What are the key properties of (4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
(4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 430.49 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 41136752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).