1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

C166H126F9NO21S9 — CID 162220108

IUPAC1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc3sccc3c2)cc1.COc1cccc(C(=O)CCC(=O)c2ccc3sccc3c2)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ccc2sccc2c1)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2sccc2c1)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2sccc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2sccc2c1)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1F)c1ccc2sccc2c1.O=C(CCC(=O)c1ccccn1)c1ccc2sccc2c1
InChIInChI=1S/2C19H13F3O2S.3C19H16O3S.3C18H13FO2S.C17H13NO2S/c20-19(21,22)15-4-1-12(2-5-15)16(23)6-7-17(24)13-3-8-18-14(11-13)9-10-25-18;20-19(21,22)15-3-1-2-12(11-15)16(23)5-6-17(24)13-4-7-18-14(10-13)8-9-25-18;1-22-16-5-2-13(3-6-16)17(20)7-8-18(21)14-4-9-19-15(12-14)10-11-23-19;1-22-16-4-2-3-13(12-16)17(20)6-7-18(21)14-5-8-19-15(11-14)9-10-23-19;1-22-18-5-3-2-4-15(18)17(21)8-7-16(20)13-6-9-19-14(12-13)10-11-23-19;19-15-4-1-12(2-5-15)16(20)6-7-17(21)13-3-8-18-14(11-13)9-10-22-18;19-15-3-1-2-12(11-15)16(20)5-6-17(21)13-4-7-18-14(10-13)8-9-22-18;19-15-4-2-1-3-14(15)17(21)7-6-16(20)12-5-8-18-13(11-12)9-10-22-18;19-15(5-6-16(20)14-3-1-2-9-18-14)12-4-7-17-13(11-12)8-10-21-17/h1-5,8-11H,6-7H2;1-4,7-11H,5-6H2;2-6,9-12H,7-8H2,1H3;2-5,8-12H,6-7H2,1H3;2-6,9-12H,7-8H2,1H3;1-5,8-11H,6-7H2;1-4,7-11H,5-6H2;1-5,8-11H,6-7H2;1-4,7-11H,5-6H2
InChIKeyZTZSVKBYOCJAFS-UHFFFAOYSA-N
MW2930.40 g/mol
LogP44.60
Rot. Bonds48

About 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 162220108) has the molecular formula C166H126F9NO21S9 and a molecular weight of 2930.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID162220108
Molecular FormulaC166H126F9NO21S9
Molecular Weight2930.40 g/mol
Exact Mass2927.62
IUPAC Name1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc3sccc3c2)cc1.COc1cccc(C(=O)CCC(=O)c2ccc3sccc3c2)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ccc2sccc2c1)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2sccc2c1)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2sccc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2sccc2c1)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1F)c1ccc2sccc2c1.O=C(CCC(=O)c1ccccn1)c1ccc2sccc2c1
InChIInChI=1S/2C19H13F3O2S.3C19H16O3S.3C18H13FO2S.C17H13NO2S/c20-19(21,22)15-4-1-12(2-5-15)16(23)6-7-17(24)13-3-8-18-14(11-13)9-10-25-18;20-19(21,22)15-3-1-2-12(11-15)16(23)5-6-17(24)13-4-7-18-14(10-13)8-9-25-18;1-22-16-5-2-13(3-6-16)17(20)7-8-18(21)14-4-9-19-15(12-14)10-11-23-19;1-22-16-4-2-3-13(12-16)17(20)6-7-18(21)14-5-8-19-15(11-14)9-10-23-19;1-22-18-5-3-2-4-15(18)17(21)8-7-16(20)13-6-9-19-14(12-13)10-11-23-19;19-15-4-1-12(2-5-15)16(20)6-7-17(21)13-3-8-18-14(11-13)9-10-22-18;19-15-3-1-2-12(11-15)16(20)5-6-17(21)13-4-7-18-14(10-13)8-9-22-18;19-15-4-2-1-3-14(15)17(21)7-6-16(20)12-5-8-18-13(11-12)9-10-22-18;19-15(5-6-16(20)14-3-1-2-9-18-14)12-4-7-17-13(11-12)8-10-21-17/h1-5,8-11H,6-7H2;1-4,7-11H,5-6H2;2-6,9-12H,7-8H2,1H3;2-5,8-12H,6-7H2,1H3;2-6,9-12H,7-8H2,1H3;1-5,8-11H,6-7H2;1-4,7-11H,5-6H2;1-5,8-11H,6-7H2;1-4,7-11H,5-6H2
InChIKeyZTZSVKBYOCJAFS-UHFFFAOYSA-N
XLogP44.60
TPSA347.84 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds48
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002930.40
LogP ≤ 544.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Analyze 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione with MolForge

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Related Compounds

1-(1-Benzofuran-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 159936093
1-(1-Benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 161232864
1-(1-Benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 157189287
9,15-Bis(1-benzothiophen-3-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;16,22-di(dibenzofuran-2-yl)-12,26-dioxa-19-thianonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),2(18),3(15),4,6,8,10,13,16,21,23(35),24,27,29,31,33-hexadecaene;16,22-di(dibenzothiophen-4-yl)-12,26-dioxa-19-thianonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),2(18),3(15),4,6,8,10,13,16,21,23(35),24,27,29,31,33-hexadecaene;9-(4-methoxyphenyl)-15-(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;3-(15-pyridin-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyridine
CID 157840503
1-(1-Benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);tris(1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione
CID 157845727
cis-(1R,3S)-1,3-dimethylcyclohexane;3,4-dimethyl-1-benzofuran;4,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethyl-1-benzothiophene;4,5-dimethyl-1-benzothiophene;2,3-dimethylpyridine;bis(1,2-xylene);1,3-xylene
CID 158770917
CID 159004713
CID 159004713
1-Methyl-[1]benzothiolo[2,3-c]pyridine;2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3-(4-phenylphenyl)benzene;1-methyl-4-(4-phenylphenyl)benzene
CID 159308264
Bis(2,6-dimethyldibenzofuran);2,8-dimethyldibenzofuran;2,6-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;2,5-dimethylpyridine;2,6-dimethylpyridine;1-methyl-3-(3-methylphenyl)benzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 159327058
1-(1-Benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 160048722
6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-(4-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 160670076
Ethane;1-methoxythieno[2,3-b][1]benzofuran;2-methoxythieno[2,3-b][1]benzofuran;1-methoxy-7-(3-thieno[2,3-b][1]benzofuran-7-ylphenyl)thieno[2,3-b][1]benzofuran;2-methoxy-7-(3-thieno[2,3-b][1]benzofuran-7-ylphenyl)thieno[2,3-b][1]benzofuran;7-(3-phenylphenyl)thieno[2,3-b][1]benzofuran;7-phenylthieno[2,3-b][1]benzofuran;2-phenyl-4-thieno[2,3-b][1]benzofuran-7-ylpyridine;thieno[2,3-b][1]benzofuran
CID 161376531

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (CID 162220108) is 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc3sccc3c2)cc1.COc1cccc(C(=O)CCC(=O)c2ccc3sccc3c2)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ccc2sccc2c1)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2sccc2c1)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2sccc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2sccc2c1)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1F)c1ccc2sccc2c1.O=C(CCC(=O)c1ccccn1)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is ZTZSVKBYOCJAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H13F3O2S.3C19H16O3S.3C18H13FO2S.C17H13NO2S/c20-19(21,22)15-4-1-12(2-5-15)16(23)6-7-17(24)13-3-8-18-14(11-13)9-10-25-18;20-19(21,22)15-3-1-2-12(11-15)16(23)5-6-17(24)13-4-7-18-14(10-13)8-9-25-18;1-22-16-5-2-13(3-6-16)17(20)7-8-18(21)14-4-9-19-15(12-14)10-11-23-19;1-22-16-4-2-3-13(12-16)17(20)6-7-18(21)14-5-8-19-15(11-14)9-10-23-19;1-22-18-5-3-2-4-15(18)17(21)8-7-16(20)13-6-9-19-14(12-13)10-11-23-19;19-15-4-1-12(2-5-15)16(20)6-7-17(21)13-3-8-18-14(11-13)9-10-22-18;19-15-3-1-2-12(11-15)16(20)5-6-17(21)13-4-7-18-14(10-13)8-9-22-18;19-15-4-2-1-3-14(15)17(21)7-6-16(20)12-5-8-18-13(11-12)9-10-22-18;19-15(5-6-16(20)14-3-1-2-9-18-14)12-4-7-17-13(11-12)8-10-21-17/h1-5,8-11H,6-7H2;1-4,7-11H,5-6H2;2-6,9-12H,7-8H2,1H3;2-5,8-12H,6-7H2,1H3;2-6,9-12H,7-8H2,1H3;1-5,8-11H,6-7H2;1-4,7-11H,5-6H2;1-5,8-11H,6-7H2;1-4,7-11H,5-6H2.
What are the key properties of 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2930.40 g/mol, XLogP of 44.60, 48 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 162220108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).