[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone

C26H24FNO4S — CID 175761517

IUPAC[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
SMILESCCNCCOc1ccc(Oc2c(C(=O)c3cccc(F)c3)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C26H24FNO4S/c1-3-28-13-14-31-19-7-9-20(10-8-19)32-25-22-12-11-21(30-2)16-23(22)33-26(25)24(29)17-5-4-6-18(27)15-17/h4-12,15-16,28H,3,13-14H2,1-2H3
InChIKeyOTXHXJJZHNADHR-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.06
Rot. Bonds10

About [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone

[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone (PubChem CID 175761517) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
PubChem CID175761517
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC Name[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
SMILESCCNCCOc1ccc(Oc2c(C(=O)c3cccc(F)c3)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C26H24FNO4S/c1-3-28-13-14-31-19-7-9-20(10-8-19)32-25-22-12-11-21(30-2)16-23(22)33-26(25)24(29)17-5-4-6-18(27)15-17/h4-12,15-16,28H,3,13-14H2,1-2H3
InChIKeyOTXHXJJZHNADHR-UHFFFAOYSA-N
XLogP6.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
CID 175761519
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 158334373
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-fluorophenyl)methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 159176105
(5-chloro-2-methylphenyl)-[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;(2,4-dimethylphenyl)-[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 157130245
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 10321833
(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221183
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
CID 129228137
3-fluoro-N-[3-(4-methoxyphenoxy)propyl]aniline
CID 82096015
[3-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone;[3-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone;[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 163902959
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone
CID 10345170
2-(3-fluorophenyl)-N-[2-(4-methoxyphenoxy)ethyl]ethanamine
CID 60697587
[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 163818638

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone (CID 175761517) is [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone is CCNCCOc1ccc(Oc2c(C(=O)c3cccc(F)c3)sc3cc(OC)ccc23)cc1.
What is the InChIKey of [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone?
The InChIKey is OTXHXJJZHNADHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-3-28-13-14-31-19-7-9-20(10-8-19)32-25-22-12-11-21(30-2)16-23(22)33-26(25)24(29)17-5-4-6-18(27)15-17/h4-12,15-16,28H,3,13-14H2,1-2H3.
What are the key properties of [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone?
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone has a molecular weight of 465.55 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 175761517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).