[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

C51H48N2O8S2 — CID 158334373

IUPAC[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
SMILESCCNCCOc1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1.CCNCCOc1ccc(Oc2c(C(=O)c3ccccc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C26H25NO4S.C25H23NO4S/c1-3-27-14-15-30-19-9-11-20(12-10-19)31-25-22-13-8-18(28)16-23(22)32-26(25)24(29)21-7-5-4-6-17(21)2;1-2-26-14-15-29-19-9-11-20(12-10-19)30-24-21-13-8-18(27)16-22(21)31-25(24)23(28)17-6-4-3-5-7-17/h4-13,16,27-28H,3,14-15H2,1-2H3;3-13,16,26-27H,2,14-15H2,1H3
InChIKeyGQKAAGSGVKKPPA-UHFFFAOYSA-N
MW881.08 g/mol
LogP11.55
Rot. Bonds18

About [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

[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 (PubChem CID 158334373) has the molecular formula C51H48N2O8S2 and a molecular weight of 881.08 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158334373
Molecular FormulaC51H48N2O8S2
Molecular Weight881.08 g/mol
Exact Mass880.29
IUPAC Name[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
SMILESCCNCCOc1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1.CCNCCOc1ccc(Oc2c(C(=O)c3ccccc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C26H25NO4S.C25H23NO4S/c1-3-27-14-15-30-19-9-11-20(12-10-19)31-25-22-13-8-18(28)16-23(22)32-26(25)24(29)21-7-5-4-6-17(21)2;1-2-26-14-15-29-19-9-11-20(12-10-19)30-24-21-13-8-18(27)16-22(21)31-25(24)23(28)17-6-4-3-5-7-17/h4-13,16,27-28H,3,14-15H2,1-2H3;3-13,16,26-27H,2,14-15H2,1H3
InChIKeyGQKAAGSGVKKPPA-UHFFFAOYSA-N
XLogP11.55
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.08
LogP ≤ 511.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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]-(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
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
CID 175761519
(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
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
CID 175761517
[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-fluorophenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 158688234
[3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 139392056
[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 140896393
bis([(E)-2-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate);[(E)-2-[4-[[6-hydroxy-2-(3-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 160644892
[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 163818638
[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
[3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 163806258
[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 158662486

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCNCCOc1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1.CCNCCOc1ccc(Oc2c(C(=O)c3ccccc3C)sc3cc(O)ccc23)cc1.
What is the InChIKey of [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?
The InChIKey is GQKAAGSGVKKPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S.C25H23NO4S/c1-3-27-14-15-30-19-9-11-20(12-10-19)31-25-22-13-8-18(28)16-23(22)32-26(25)24(29)21-7-5-4-6-17(21)2;1-2-26-14-15-29-19-9-11-20(12-10-19)30-24-21-13-8-18(27)16-22(21)31-25(24)23(28)17-6-4-3-5-7-17/h4-13,16,27-28H,3,14-15H2,1-2H3;3-13,16,26-27H,2,14-15H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 881.08 g/mol, XLogP of 11.55, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158334373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).