(4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

C81H79ClFN3O9S3 — CID 160859887

IUPAC(4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCCNCCc1ccc(Oc2c(C(=O)c3c(C)cc(C)cc3C)sc3cc(O)ccc23)cc1.CCNCCc1ccc(Oc2c(C(=O)c3c(C)cc(Cl)cc3C)sc3cc(O)ccc23)cc1.CCNCCc1ccc(Oc2c(C(=O)c3ccc(F)cc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C28H29NO3S.C27H26ClNO3S.C26H24FNO3S/c1-5-29-13-12-20-6-9-22(10-7-20)32-27-23-11-8-21(30)16-24(23)33-28(27)26(31)25-18(3)14-17(2)15-19(25)4;1-4-29-12-11-18-5-8-21(9-6-18)32-26-22-10-7-20(30)15-23(22)33-27(26)25(31)24-16(2)13-19(28)14-17(24)3;1-3-28-13-12-17-4-8-20(9-5-17)31-25-22-11-7-19(29)15-23(22)32-26(25)24(30)21-10-6-18(27)14-16(21)2/h6-11,14-16,29-30H,5,12-13H2,1-4H3;5-10,13-15,29-30H,4,11-12H2,1-3H3;4-11,14-15,28-29H,3,12-13H2,1-2H3
InChIKeySKIODEICELALFT-UHFFFAOYSA-N
MW1389.19 g/mol
LogP19.99
Rot. Bonds24

About (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

(4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 160859887) has the molecular formula C81H79ClFN3O9S3 and a molecular weight of 1389.19 g/mol. Its IUPAC name is (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name(4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
PubChem CID160859887
Molecular FormulaC81H79ClFN3O9S3
Molecular Weight1389.19 g/mol
Exact Mass1387.47
IUPAC Name(4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCCNCCc1ccc(Oc2c(C(=O)c3c(C)cc(C)cc3C)sc3cc(O)ccc23)cc1.CCNCCc1ccc(Oc2c(C(=O)c3c(C)cc(Cl)cc3C)sc3cc(O)ccc23)cc1.CCNCCc1ccc(Oc2c(C(=O)c3ccc(F)cc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C28H29NO3S.C27H26ClNO3S.C26H24FNO3S/c1-5-29-13-12-20-6-9-22(10-7-20)32-27-23-11-8-21(30)16-24(23)33-28(27)26(31)25-18(3)14-17(2)15-19(25)4;1-4-29-12-11-18-5-8-21(9-6-18)32-26-22-10-7-20(30)15-23(22)33-27(26)25(31)24-16(2)13-19(28)14-17(24)3;1-3-28-13-12-17-4-8-20(9-5-17)31-25-22-11-7-19(29)15-23(22)32-26(25)24(30)21-10-6-18(27)14-16(21)2/h6-11,14-16,29-30H,5,12-13H2,1-4H3;5-10,13-15,29-30H,4,11-12H2,1-3H3;4-11,14-15,28-29H,3,12-13H2,1-2H3
InChIKeySKIODEICELALFT-UHFFFAOYSA-N
XLogP19.99
TPSA175.68 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001389.19
LogP ≤ 519.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone with MolForge

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Related Compounds

[6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 162020954
(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-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528986
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498
[(E)-2-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[3-fluoro-4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 157065863
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
CID 175761519
[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[[(3S)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone
CID 163770644
[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
[(E)-2-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[4-[[2-(2,4-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate;[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 158007597
(5-chloro-2-methylphenyl)-[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 158157138
(2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 162088661
sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane
CID 157249550

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (CID 160859887) is (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is CCNCCc1ccc(Oc2c(C(=O)c3c(C)cc(C)cc3C)sc3cc(O)ccc23)cc1.CCNCCc1ccc(Oc2c(C(=O)c3c(C)cc(Cl)cc3C)sc3cc(O)ccc23)cc1.CCNCCc1ccc(Oc2c(C(=O)c3ccc(F)cc3C)sc3cc(O)ccc23)cc1.
What is the InChIKey of (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is SKIODEICELALFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S.C27H26ClNO3S.C26H24FNO3S/c1-5-29-13-12-20-6-9-22(10-7-20)32-27-23-11-8-21(30)16-24(23)33-28(27)26(31)25-18(3)14-17(2)15-19(25)4;1-4-29-12-11-18-5-8-21(9-6-18)32-26-22-10-7-20(30)15-23(22)33-27(26)25(31)24-16(2)13-19(28)14-17(24)3;1-3-28-13-12-17-4-8-20(9-5-17)31-25-22-11-7-19(29)15-23(22)32-26(25)24(30)21-10-6-18(27)14-16(21)2/h6-11,14-16,29-30H,5,12-13H2,1-4H3;5-10,13-15,29-30H,4,11-12H2,1-3H3;4-11,14-15,28-29H,3,12-13H2,1-2H3.
What are the key properties of (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
(4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 1389.19 g/mol, XLogP of 19.99, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 160859887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).