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

C53H39F4N3O7S3 — CID 161232864

IUPAC1-(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
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1F)c1ccc2sccc2c1
InChIInChI=1S/C18H12F3NO2S.C18H15NO3S.C17H12FNO2S/c19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16;1-22-16-3-2-9-19-18(16)15(21)6-5-14(20)12-4-7-17-13(11-12)8-10-23-17;18-13-2-1-8-19-17(13)15(21)5-4-14(20)11-3-6-16-12(10-11)7-9-22-16/h1-3,6-10H,4-5H2;2-4,7-11H,5-6H2,1H3;1-3,6-10H,4-5H2
InChIKeyUYZHODRSNLDKEJ-UHFFFAOYSA-N
MW1002.10 g/mol
LogP13.59
Rot. Bonds16

About 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

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 (PubChem CID 161232864) has the molecular formula C53H39F4N3O7S3 and a molecular weight of 1002.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID161232864
Molecular FormulaC53H39F4N3O7S3
Molecular Weight1002.10 g/mol
Exact Mass1001.19
IUPAC Name1-(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
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1F)c1ccc2sccc2c1
InChIInChI=1S/C18H12F3NO2S.C18H15NO3S.C17H12FNO2S/c19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16;1-22-16-3-2-9-19-18(16)15(21)6-5-14(20)12-4-7-17-13(11-12)8-10-23-17;18-13-2-1-8-19-17(13)15(21)5-4-14(20)11-3-6-16-12(10-11)7-9-22-16/h1-3,6-10H,4-5H2;2-4,7-11H,5-6H2,1H3;1-3,6-10H,4-5H2
InChIKeyUYZHODRSNLDKEJ-UHFFFAOYSA-N
XLogP13.59
TPSA150.32 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.10
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

1-[2-[(Dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 159086800
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-(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
(6-Fluoro-1-benzothiophen-2-yl)-(3-methoxy-2-pyridinyl)methanone
CID 108212214
(5-Fluoro-1-benzothiophen-2-yl)-(3-methoxy-2-pyridinyl)methanone
CID 108212276
6-[3-[3-[3-[3-[3-([1]Benzofuro[2,3-c]pyridin-6-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridin-6-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 90265684
1-(1-Benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
CID 90371164
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
1-(3-Fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione
CID 159730269
7-[3-Tert-butyl-5-[3-tert-butyl-5-[2-[5-(2,2-dimethylpropyl)-3-methyl-1-benzothiophen-2-yl]furo[2,3-c]pyridin-7-yl]benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-2-[5-(2,2-dimethylpropyl)-3-methyl-1-benzothiophen-2-yl]furo[2,3-c]pyridine;platinum(2+)
CID 170660658

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1F)c1ccc2sccc2c1.
What is the InChIKey of 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?
The InChIKey is UYZHODRSNLDKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2S.C18H15NO3S.C17H12FNO2S/c19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16;1-22-16-3-2-9-19-18(16)15(21)6-5-14(20)12-4-7-17-13(11-12)8-10-23-17;18-13-2-1-8-19-17(13)15(21)5-4-14(20)11-3-6-16-12(10-11)7-9-22-16/h1-3,6-10H,4-5H2;2-4,7-11H,5-6H2,1H3;1-3,6-10H,4-5H2.
What are the key properties of 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?
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 has a molecular weight of 1002.10 g/mol, XLogP of 13.59, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161232864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).