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

C21H16FN3O4S — CID 91020299

IUPAC(5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(c4cc5cc(F)ccc5s4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H16FN3O4S/c1-29-14-4-2-11-9-25(18(26)15(11)8-14)10-21(19(27)23-20(28)24-21)17-7-12-6-13(22)3-5-16(12)30-17/h2-9,26H,10H2,1H3,(H2,23,24,27,28)/t21-/m0/s1
InChIKeyVPKSMDQYUZCEFG-NRFANRHFSA-N
MW425.44 g/mol
LogP3.44
Rot. Bonds4

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

(5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 91020299) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is (5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID91020299
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Name(5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(c4cc5cc(F)ccc5s4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H16FN3O4S/c1-29-14-4-2-11-9-25(18(26)15(11)8-14)10-21(19(27)23-20(28)24-21)17-7-12-6-13(22)3-5-16(12)30-17/h2-9,26H,10H2,1H3,(H2,23,24,27,28)/t21-/m0/s1
InChIKeyVPKSMDQYUZCEFG-NRFANRHFSA-N
XLogP3.44
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 91020299) is (5R)-5-(5-fluoro-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-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(c4cc5cc(F)ccc5s4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is VPKSMDQYUZCEFG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c1-29-14-4-2-11-9-25(18(26)15(11)8-14)10-21(19(27)23-20(28)24-21)17-7-12-6-13(22)3-5-16(12)30-17/h2-9,26H,10H2,1H3,(H2,23,24,27,28)/t21-/m0/s1.
What are the key properties of (5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-(5-fluoro-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 425.44 g/mol, XLogP of 3.44, 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-1-benzothiophen-2-yl)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91020299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).