[(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

C102H71ClF6O19S4 — CID 157065863

IUPAC[(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
SMILESCc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1.Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1.Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1F.Cc1cc(F)ccc1C(F)(F)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1
InChIInChI=1S/C26H19ClO5S.C26H19FO5S.C25H17F3O4S.C25H16F2O5S/c2*1-15-11-18(27)12-16(2)23(15)24(30)26-25(21-8-5-19(29)13-22(21)33-26)32-20-6-3-17(4-7-20)9-10-31-14-28;1-15-12-17(26)4-9-21(15)25(27,28)24-23(20-8-5-18(30)13-22(20)33-24)32-19-6-2-16(3-7-19)10-11-31-14-29;1-14-10-16(26)3-5-18(14)23(30)25-24(19-6-4-17(29)12-22(19)33-25)32-21-7-2-15(11-20(21)27)8-9-31-13-28/h2*3-14,29H,1-2H3;2-14,30H,1H3;2-13,29H,1H3/b2*10-9+;11-10+;9-8+
InChIKeyABWDXYTYYHWJNR-YGUBVVSUSA-N
MW1878.38 g/mol
LogP27.07
Rot. Bonds28

About [(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

[(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 (PubChem CID 157065863) has the molecular formula C102H71ClF6O19S4 and a molecular weight of 1878.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157065863
Molecular FormulaC102H71ClF6O19S4
Molecular Weight1878.38 g/mol
Exact Mass1876.31
IUPAC Name[(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
SMILESCc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1.Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1.Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1F.Cc1cc(F)ccc1C(F)(F)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1
InChIInChI=1S/C26H19ClO5S.C26H19FO5S.C25H17F3O4S.C25H16F2O5S/c2*1-15-11-18(27)12-16(2)23(15)24(30)26-25(21-8-5-19(29)13-22(21)33-26)32-20-6-3-17(4-7-20)9-10-31-14-28;1-15-12-17(26)4-9-21(15)25(27,28)24-23(20-8-5-18(30)13-22(20)33-24)32-19-6-2-16(3-7-19)10-11-31-14-29;1-14-10-16(26)3-5-18(14)23(30)25-24(19-6-4-17(29)12-22(19)33-25)32-21-7-2-15(11-20(21)27)8-9-31-13-28/h2*3-14,29H,1-2H3;2-14,30H,1H3;2-13,29H,1H3/b2*10-9+;11-10+;9-8+
InChIKeyABWDXYTYYHWJNR-YGUBVVSUSA-N
XLogP27.07
TPSA274.25 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001878.38
LogP ≤ 527.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498
[(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221097
[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221118
[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221104
(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129224118
(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
CID 129228239
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
[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate
CID 129221115
(E)-3-[2-fluoro-4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129224172
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1.Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1.Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1F.Cc1cc(F)ccc1C(F)(F)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1.
What is the InChIKey of [(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?
The InChIKey is ABWDXYTYYHWJNR-YGUBVVSUSA-N. The full InChI is InChI=1S/C26H19ClO5S.C26H19FO5S.C25H17F3O4S.C25H16F2O5S/c2*1-15-11-18(27)12-16(2)23(15)24(30)26-25(21-8-5-19(29)13-22(21)33-26)32-20-6-3-17(4-7-20)9-10-31-14-28;1-15-12-17(26)4-9-21(15)25(27,28)24-23(20-8-5-18(30)13-22(20)33-24)32-19-6-2-16(3-7-19)10-11-31-14-29;1-14-10-16(26)3-5-18(14)23(30)25-24(19-6-4-17(29)12-22(19)33-25)32-21-7-2-15(11-20(21)27)8-9-31-13-28/h2*3-14,29H,1-2H3;2-14,30H,1H3;2-13,29H,1H3/b2*10-9+;11-10+;9-8+.
What are the key properties of [(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?
[(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 has a molecular weight of 1878.38 g/mol, XLogP of 27.07, 28 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157065863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).