(5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

C21H15FIN3O4S — CID 91103301

IUPAC(5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(c4sc5ccc(F)cc5c4I)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H15FIN3O4S/c1-30-12-4-2-10-8-26(18(27)13(10)7-12)9-21(19(28)24-20(29)25-21)17-16(23)14-6-11(22)3-5-15(14)31-17/h2-8,27H,9H2,1H3,(H2,24,25,28,29)/t21-/m0/s1
InChIKeyPFJZZJOJLKFYEM-NRFANRHFSA-N
MW551.34 g/mol
LogP4.05
Rot. Bonds4

About (5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 91103301) has the molecular formula C21H15FIN3O4S and a molecular weight of 551.34 g/mol. Its IUPAC name is (5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID91103301
Molecular FormulaC21H15FIN3O4S
Molecular Weight551.34 g/mol
Exact Mass550.98
IUPAC Name(5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(c4sc5ccc(F)cc5c4I)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H15FIN3O4S/c1-30-12-4-2-10-8-26(18(27)13(10)7-12)9-21(19(28)24-20(29)25-21)17-16(23)14-6-11(22)3-5-15(14)31-17/h2-8,27H,9H2,1H3,(H2,24,25,28,29)/t21-/m0/s1
InChIKeyPFJZZJOJLKFYEM-NRFANRHFSA-N
XLogP4.05
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.34
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 91103301) is (5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(c4sc5ccc(F)cc5c4I)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is PFJZZJOJLKFYEM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H15FIN3O4S/c1-30-12-4-2-10-8-26(18(27)13(10)7-12)9-21(19(28)24-20(29)25-21)17-16(23)14-6-11(22)3-5-15(14)31-17/h2-8,27H,9H2,1H3,(H2,24,25,28,29)/t21-/m0/s1.
What are the key properties of (5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 551.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5-fluoro-3-iodo-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91103301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).