[3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone

C22H16FNO3S — CID 129221147

IUPAC[3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone
SMILESCc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N)cc1
InChIInChI=1S/C22H16FNO3S/c1-12-10-13(23)2-8-17(12)20(26)22-21(27-16-6-3-14(24)4-7-16)18-9-5-15(25)11-19(18)28-22/h2-11,25H,24H2,1H3
InChIKeyLQMJBWISQNSHAE-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.66
Rot. Bonds4

About [3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone

[3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone (PubChem CID 129221147) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is [3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone
PubChem CID129221147
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Name[3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone
SMILESCc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N)cc1
InChIInChI=1S/C22H16FNO3S/c1-12-10-13(23)2-8-17(12)20(26)22-21(27-16-6-3-14(24)4-7-16)18-9-5-15(25)11-19(18)28-22/h2-11,25H,24H2,1H3
InChIKeyLQMJBWISQNSHAE-UHFFFAOYSA-N
XLogP5.66
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone?
The IUPAC name of [3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone (CID 129221147) is [3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone is Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N)cc1.
What is the InChIKey of [3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone?
The InChIKey is LQMJBWISQNSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S/c1-12-10-13(23)2-8-17(12)20(26)22-21(27-16-6-3-14(24)4-7-16)18-9-5-15(25)11-19(18)28-22/h2-11,25H,24H2,1H3.
What are the key properties of [3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone?
[3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone has a molecular weight of 393.44 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminophenoxy)-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 129221147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).