ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate

C129H122FN11O15S2 — CID 157262968

IUPACethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3sc4ccc(-c5ccccc5)cc4c3C)cn2)CC1.COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4sc5ccc(-c6ccccc6)cc5c4C)cn3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccccc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)[C@H](O)c4ccccc4)CC3)nc2)oc2ccccc12
InChIInChI=1S/C37H35N3O4S.C36H34N2O4S.C28H26FN3O3.C28H27N3O4/c1-3-44-37(43)30-12-8-7-11-29(30)23-35(42)40-19-17-39(18-20-40)34-16-13-26(24-38-34)21-32(41)36-25(2)31-22-28(14-15-33(31)45-36)27-9-5-4-6-10-27;1-24-31-21-28(27-7-4-3-5-8-27)12-13-33(31)43-35(24)32(39)19-26-11-14-34(37-22-26)38-17-15-25(16-18-38)23-42-30-10-6-9-29(20-30)36(40)41-2;1-19-22-7-3-5-9-25(22)35-28(19)24(33)16-20-10-11-26(30-18-20)31-12-14-32(15-13-31)27(34)17-21-6-2-4-8-23(21)29;1-19-22-9-5-6-10-24(22)35-27(19)23(32)17-20-11-12-25(29-18-20)30-13-15-31(16-14-30)28(34)26(33)21-7-3-2-4-8-21/h4-16,22,24H,3,17-21,23H2,1-2H3;3-14,20-22,25H,15-19,23H2,1-2H3;2-11,18H,12-17H2,1H3;2-12,18,26,33H,13-17H2,1H3/t;;;26-/m...1/s1
InChIKeyAXRFJZKXTIANMR-NFCSSBLYSA-N
MW2149.59 g/mol
LogP23.08
Rot. Bonds30

About ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate

ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate (PubChem CID 157262968) has the molecular formula C129H122FN11O15S2 and a molecular weight of 2149.59 g/mol. Its IUPAC name is ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
PubChem CID157262968
Molecular FormulaC129H122FN11O15S2
Molecular Weight2149.59 g/mol
Exact Mass2147.85
IUPAC Nameethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3sc4ccc(-c5ccccc5)cc4c3C)cn2)CC1.COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4sc5ccc(-c6ccccc6)cc5c4C)cn3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccccc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)[C@H](O)c4ccccc4)CC3)nc2)oc2ccccc12
InChIInChI=1S/C37H35N3O4S.C36H34N2O4S.C28H26FN3O3.C28H27N3O4/c1-3-44-37(43)30-12-8-7-11-29(30)23-35(42)40-19-17-39(18-20-40)34-16-13-26(24-38-34)21-32(41)36-25(2)31-22-28(14-15-33(31)45-36)27-9-5-4-6-10-27;1-24-31-21-28(27-7-4-3-5-8-27)12-13-33(31)43-35(24)32(39)19-26-11-14-34(37-22-26)38-17-15-25(16-18-38)23-42-30-10-6-9-29(20-30)36(40)41-2;1-19-22-7-3-5-9-25(22)35-28(19)24(33)16-20-10-11-26(30-18-20)31-12-14-32(15-13-31)27(34)17-21-6-2-4-8-23(21)29;1-19-22-9-5-6-10-24(22)35-27(19)23(32)17-20-11-12-25(29-18-20)30-13-15-31(16-14-30)28(34)26(33)21-7-3-2-4-8-21/h4-16,22,24H,3,17-21,23H2,1-2H3;3-14,20-22,25H,15-19,23H2,1-2H3;2-11,18H,12-17H2,1H3;2-12,18,26,33H,13-17H2,1H3/t;;;26-/m...1/s1
InChIKeyAXRFJZKXTIANMR-NFCSSBLYSA-N
XLogP23.08
TPSA302.07 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002149.59
LogP ≤ 523.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Analyze ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
The IUPAC name of ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate (CID 157262968) is ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate is CCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3sc4ccc(-c5ccccc5)cc4c3C)cn2)CC1.COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4sc5ccc(-c6ccccc6)cc5c4C)cn3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccccc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)[C@H](O)c4ccccc4)CC3)nc2)oc2ccccc12.
What is the InChIKey of ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
The InChIKey is AXRFJZKXTIANMR-NFCSSBLYSA-N. The full InChI is InChI=1S/C37H35N3O4S.C36H34N2O4S.C28H26FN3O3.C28H27N3O4/c1-3-44-37(43)30-12-8-7-11-29(30)23-35(42)40-19-17-39(18-20-40)34-16-13-26(24-38-34)21-32(41)36-25(2)31-22-28(14-15-33(31)45-36)27-9-5-4-6-10-27;1-24-31-21-28(27-7-4-3-5-8-27)12-13-33(31)43-35(24)32(39)19-26-11-14-34(37-22-26)38-17-15-25(16-18-38)23-42-30-10-6-9-29(20-30)36(40)41-2;1-19-22-7-3-5-9-25(22)35-28(19)24(33)16-20-10-11-26(30-18-20)31-12-14-32(15-13-31)27(34)17-21-6-2-4-8-23(21)29;1-19-22-9-5-6-10-24(22)35-27(19)23(32)17-20-11-12-25(29-18-20)30-13-15-31(16-14-30)28(34)26(33)21-7-3-2-4-8-21/h4-16,22,24H,3,17-21,23H2,1-2H3;3-14,20-22,25H,15-19,23H2,1-2H3;2-11,18H,12-17H2,1H3;2-12,18,26,33H,13-17H2,1H3/t;;;26-/m...1/s1.
What are the key properties of ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate has a molecular weight of 2149.59 g/mol, XLogP of 23.08, 30 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;(2R)-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-phenylethanone;methyl 3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 157262968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).