[(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

C108H87ClFNO21S4 — CID 158007597

IUPAC[(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
SMILESCOc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(C)cc3C)sc2c1.COc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(Cl)cc3C)sc2c1.COc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.COc1ccc2c(Oc3ccc(NC(=O)OC=O)cc3)c(C(=O)c3ccc(C)cc3C)sc2c1
InChIInChI=1S/C28H24O5S.C27H21ClO5S.C27H21FO5S.C26H21NO6S/c1-17-13-18(2)25(19(3)14-17)26(30)28-27(23-10-9-22(31-4)15-24(23)34-28)33-21-7-5-20(6-8-21)11-12-32-16-29;2*1-16-12-19(28)13-17(2)24(16)25(30)27-26(22-9-8-21(31-3)14-23(22)34-27)33-20-6-4-18(5-7-20)10-11-32-15-29;1-15-4-10-20(16(2)12-15)23(29)25-24(21-11-9-19(31-3)13-22(21)34-25)33-18-7-5-17(6-8-18)27-26(30)32-14-28/h5-16H,1-4H3;2*4-15H,1-3H3;4-14H,1-3H3,(H,27,30)/b12-11+;2*11-10+;
InChIKeyFEMFWYDUIKVQHL-PZXBJONPSA-N
MW1917.59 g/mol
LogP27.44
Rot. Bonds31

About [(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

[(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 (PubChem CID 158007597) has the molecular formula C108H87ClFNO21S4 and a molecular weight of 1917.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158007597
Molecular FormulaC108H87ClFNO21S4
Molecular Weight1917.59 g/mol
Exact Mass1915.43
IUPAC Name[(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
SMILESCOc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(C)cc3C)sc2c1.COc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(Cl)cc3C)sc2c1.COc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.COc1ccc2c(Oc3ccc(NC(=O)OC=O)cc3)c(C(=O)c3ccc(C)cc3C)sc2c1
InChIInChI=1S/C28H24O5S.C27H21ClO5S.C27H21FO5S.C26H21NO6S/c1-17-13-18(2)25(19(3)14-17)26(30)28-27(23-10-9-22(31-4)15-24(23)34-28)33-21-7-5-20(6-8-21)11-12-32-16-29;2*1-16-12-19(28)13-17(2)24(16)25(30)27-26(22-9-8-21(31-3)14-23(22)34-27)33-20-6-4-18(5-7-20)10-11-32-15-29;1-15-4-10-20(16(2)12-15)23(29)25-24(21-11-9-19(31-3)13-22(21)34-25)33-18-7-5-17(6-8-18)27-26(30)32-14-28/h5-16H,1-4H3;2*4-15H,1-3H3;4-14H,1-3H3,(H,27,30)/b12-11+;2*11-10+;
InChIKeyFEMFWYDUIKVQHL-PZXBJONPSA-N
XLogP27.44
TPSA276.42 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.59
LogP ≤ 527.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
(2,4-dimethylphenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221155
[(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
(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
[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate
CID 129221115
(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221183
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)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
CID 129228137
(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
tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate
CID 139408875

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(C)cc3C)sc2c1.COc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(Cl)cc3C)sc2c1.COc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.COc1ccc2c(Oc3ccc(NC(=O)OC=O)cc3)c(C(=O)c3ccc(C)cc3C)sc2c1.
What is the InChIKey of [(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?
The InChIKey is FEMFWYDUIKVQHL-PZXBJONPSA-N. The full InChI is InChI=1S/C28H24O5S.C27H21ClO5S.C27H21FO5S.C26H21NO6S/c1-17-13-18(2)25(19(3)14-17)26(30)28-27(23-10-9-22(31-4)15-24(23)34-28)33-21-7-5-20(6-8-21)11-12-32-16-29;2*1-16-12-19(28)13-17(2)24(16)25(30)27-26(22-9-8-21(31-3)14-23(22)34-27)33-20-6-4-18(5-7-20)10-11-32-15-29;1-15-4-10-20(16(2)12-15)23(29)25-24(21-11-9-19(31-3)13-22(21)34-25)33-18-7-5-17(6-8-18)27-26(30)32-14-28/h5-16H,1-4H3;2*4-15H,1-3H3;4-14H,1-3H3,(H,27,30)/b12-11+;2*11-10+;.
What are the key properties of [(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?
[(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 has a molecular weight of 1917.59 g/mol, XLogP of 27.44, 31 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 158007597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).