1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid

C122H109F3N10O15S — CID 158305980

IUPAC1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Cc2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2c(F)cccc12.Cc1c(C(=O)Cc2cnc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12.O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1csc2ccccc12
InChIInChI=1S/C34H31N3O5.C33H29NO5.C28H25F2N3O3.C27H24FN3O2S/c1-22-29-18-26(25-6-3-2-4-7-25)10-11-31(29)42-32(22)30(38)16-24-19-35-34(36-20-24)37-14-12-23(13-15-37)21-41-28-9-5-8-27(17-28)33(39)40;1-21-27-18-25(23-7-5-4-6-8-23)13-15-29(27)39-31(21)28(35)17-22-9-11-24(12-10-22)26-14-16-30(34-19-26)38-20-33(2,3)32(36)37;1-18-21-6-4-8-23(30)28(21)36-27(18)24(34)15-19-9-10-25(31-17-19)32-11-13-33(14-12-32)26(35)16-20-5-2-3-7-22(20)29;28-23-7-3-1-5-20(23)16-27(33)31-13-11-30(12-14-31)26-10-9-19(17-29-26)15-24(32)22-18-34-25-8-4-2-6-21(22)25/h2-11,17-20,23H,12-16,21H2,1H3,(H,39,40);4-16,18-19H,17,20H2,1-3H3,(H,36,37);2-10,17H,11-16H2,1H3;1-10,17-18H,11-16H2
InChIKeyGNBVPQIMXLHHJQ-UHFFFAOYSA-N
MW2044.33 g/mol
LogP23.49
Rot. Bonds30

About 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid

1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 158305980) has the molecular formula C122H109F3N10O15S and a molecular weight of 2044.33 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID158305980
Molecular FormulaC122H109F3N10O15S
Molecular Weight2044.33 g/mol
Exact Mass2042.77
IUPAC Name1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Cc2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2c(F)cccc12.Cc1c(C(=O)Cc2cnc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12.O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1csc2ccccc12
InChIInChI=1S/C34H31N3O5.C33H29NO5.C28H25F2N3O3.C27H24FN3O2S/c1-22-29-18-26(25-6-3-2-4-7-25)10-11-31(29)42-32(22)30(38)16-24-19-35-34(36-20-24)37-14-12-23(13-15-37)21-41-28-9-5-8-27(17-28)33(39)40;1-21-27-18-25(23-7-5-4-6-8-23)13-15-29(27)39-31(21)28(35)17-22-9-11-24(12-10-22)26-14-16-30(34-19-26)38-20-33(2,3)32(36)37;1-18-21-6-4-8-23(30)28(21)36-27(18)24(34)15-19-9-10-25(31-17-19)32-11-13-33(14-12-32)26(35)16-20-5-2-3-7-22(20)29;28-23-7-3-1-5-20(23)16-27(33)31-13-11-30(12-14-31)26-10-9-19(17-29-26)15-24(32)22-18-34-25-8-4-2-6-21(22)25/h2-11,17-20,23H,12-16,21H2,1H3,(H,39,40);4-16,18-19H,17,20H2,1-3H3,(H,36,37);2-10,17H,11-16H2,1H3;1-10,17-18H,11-16H2
InChIKeyGNBVPQIMXLHHJQ-UHFFFAOYSA-N
XLogP23.49
TPSA315.55 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002044.33
LogP ≤ 523.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid (CID 158305980) is 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid is Cc1c(C(=O)Cc2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2c(F)cccc12.Cc1c(C(=O)Cc2cnc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12.O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is GNBVPQIMXLHHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5.C33H29NO5.C28H25F2N3O3.C27H24FN3O2S/c1-22-29-18-26(25-6-3-2-4-7-25)10-11-31(29)42-32(22)30(38)16-24-19-35-34(36-20-24)37-14-12-23(13-15-37)21-41-28-9-5-8-27(17-28)33(39)40;1-21-27-18-25(23-7-5-4-6-8-23)13-15-29(27)39-31(21)28(35)17-22-9-11-24(12-10-22)26-14-16-30(34-19-26)38-20-33(2,3)32(36)37;1-18-21-6-4-8-23(30)28(21)36-27(18)24(34)15-19-9-10-25(31-17-19)32-11-13-33(14-12-32)26(35)16-20-5-2-3-7-22(20)29;28-23-7-3-1-5-20(23)16-27(33)31-13-11-30(12-14-31)26-10-9-19(17-29-26)15-24(32)22-18-34-25-8-4-2-6-21(22)25/h2-11,17-20,23H,12-16,21H2,1H3,(H,39,40);4-16,18-19H,17,20H2,1-3H3,(H,36,37);2-10,17H,11-16H2,1H3;1-10,17-18H,11-16H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid?
1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 2044.33 g/mol, XLogP of 23.49, 30 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2,2-dimethyl-3-[[5-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-2-pyridinyl]oxy]propanoic acid;1-(7-fluoro-3-methyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 158305980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).