1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

C127H110F4N4O19S9 — CID 158336362

IUPAC1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1cccs1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.Cc1ccccc1C(=O)CCC(=O)c1cccs1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1cccs1.O=C(CCC(=O)c1ccccc1F)c1cccs1.O=C(CCC(=O)c1cccs1)c1ccccn1.O=C(CCC(=O)c1cccs1)c1cccnc1.O=C(CCC(=O)c1cccs1)c1ncccn1
InChIInChI=1S/C15H11F3O2S.C15H14O3S.3C15H14O2S.C14H11FO2S.2C13H11NO2S.C12H10N2O2S/c16-15(17,18)11-5-2-1-4-10(11)12(19)7-8-13(20)14-6-3-9-21-14;1-18-14-6-3-2-5-11(14)12(16)8-9-13(17)15-7-4-10-19-15;2*1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15;1-11-5-2-3-6-12(11)13(16)8-9-14(17)15-7-4-10-18-15;15-11-5-2-1-4-10(11)12(16)7-8-13(17)14-6-3-9-18-14;15-11(10-3-1-7-14-9-10)5-6-12(16)13-4-2-8-17-13;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13;15-9(11-3-1-8-17-11)4-5-10(16)12-13-6-2-7-14-12/h1-6,9H,7-8H2;2-7,10H,8-9H2,1H3;2*2-6,9-10H,7-8H2,1H3;2-7,10H,8-9H2,1H3;1-6,9H,7-8H2;1-4,7-9H,5-6H2;1-5,8-9H,6-7H2;1-3,6-8H,4-5H2
InChIKeyGQPZMROSJGVXQB-UHFFFAOYSA-N
MW2360.88 g/mol
LogP32.02
Rot. Bonds46

About 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 158336362) has the molecular formula C127H110F4N4O19S9 and a molecular weight of 2360.88 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID158336362
Molecular FormulaC127H110F4N4O19S9
Molecular Weight2360.88 g/mol
Exact Mass2358.52
IUPAC Name1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1cccs1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.Cc1ccccc1C(=O)CCC(=O)c1cccs1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1cccs1.O=C(CCC(=O)c1ccccc1F)c1cccs1.O=C(CCC(=O)c1cccs1)c1ccccn1.O=C(CCC(=O)c1cccs1)c1cccnc1.O=C(CCC(=O)c1cccs1)c1ncccn1
InChIInChI=1S/C15H11F3O2S.C15H14O3S.3C15H14O2S.C14H11FO2S.2C13H11NO2S.C12H10N2O2S/c16-15(17,18)11-5-2-1-4-10(11)12(19)7-8-13(20)14-6-3-9-21-14;1-18-14-6-3-2-5-11(14)12(16)8-9-13(17)15-7-4-10-19-15;2*1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15;1-11-5-2-3-6-12(11)13(16)8-9-14(17)15-7-4-10-18-15;15-11-5-2-1-4-10(11)12(16)7-8-13(17)14-6-3-9-18-14;15-11(10-3-1-7-14-9-10)5-6-12(16)13-4-2-8-17-13;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13;15-9(11-3-1-8-17-11)4-5-10(16)12-13-6-2-7-14-12/h1-6,9H,7-8H2;2-7,10H,8-9H2,1H3;2*2-6,9-10H,7-8H2,1H3;2-7,10H,8-9H2,1H3;1-6,9H,7-8H2;1-4,7-9H,5-6H2;1-5,8-9H,6-7H2;1-3,6-8H,4-5H2
InChIKeyGQPZMROSJGVXQB-UHFFFAOYSA-N
XLogP32.02
TPSA368.05 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds46
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002360.88
LogP ≤ 532.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione with MolForge

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Related Compounds

1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 158590661
1-(3-Fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;bis(1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione);1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 160039748
1,4-Dipyridin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(furan-2-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-pyridin-2-ylbutane-1,4-dione;bis(1-pyridin-2-yl-4-pyridin-3-ylbutane-1,4-dione);1-pyridin-2-yl-4-pyrimidin-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 161009295
1-(3,4-Dimethylphenyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(2-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione);bis(1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dimethylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(3,4-dimethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;methane
CID 157190551
3-Tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene
CID 157340032
1-(Furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;bis(1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione);1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 160091746

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (CID 158336362) is 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is COc1ccccc1C(=O)CCC(=O)c1cccs1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.Cc1cccc(C(=O)CCC(=O)c2cccs2)c1.Cc1ccccc1C(=O)CCC(=O)c1cccs1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1cccs1.O=C(CCC(=O)c1ccccc1F)c1cccs1.O=C(CCC(=O)c1cccs1)c1ccccn1.O=C(CCC(=O)c1cccs1)c1cccnc1.O=C(CCC(=O)c1cccs1)c1ncccn1.
What is the InChIKey of 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is GQPZMROSJGVXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S.C15H14O3S.3C15H14O2S.C14H11FO2S.2C13H11NO2S.C12H10N2O2S/c16-15(17,18)11-5-2-1-4-10(11)12(19)7-8-13(20)14-6-3-9-21-14;1-18-14-6-3-2-5-11(14)12(16)8-9-13(17)15-7-4-10-19-15;2*1-11-4-2-5-12(10-11)13(16)7-8-14(17)15-6-3-9-18-15;1-11-5-2-3-6-12(11)13(16)8-9-14(17)15-7-4-10-18-15;15-11-5-2-1-4-10(11)12(16)7-8-13(17)14-6-3-9-18-14;15-11(10-3-1-7-14-9-10)5-6-12(16)13-4-2-8-17-13;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13;15-9(11-3-1-8-17-11)4-5-10(16)12-13-6-2-7-14-12/h1-6,9H,7-8H2;2-7,10H,8-9H2,1H3;2*2-6,9-10H,7-8H2,1H3;2-7,10H,8-9H2,1H3;1-6,9H,7-8H2;1-4,7-9H,5-6H2;1-5,8-9H,6-7H2;1-3,6-8H,4-5H2.
What are the key properties of 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2360.88 g/mol, XLogP of 32.02, 46 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 158336362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).