1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione

C176H174N10O26S6 — CID 159205418

About 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione

1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione (PubChem CID 159205418) has the molecular formula C176H174N10O26S6 and a molecular weight of 3037.77 g/mol. Its IUPAC name is 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 159205418
• Molecular Formula: C176H174N10O26S6
• Molecular Weight: 3037.77 g/mol
• Exact Mass: 3035.09
• IUPAC Name: 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
• SMILES: C=Cc1cc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(C)cccc23)c1.CCc1cc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(C)cccc23)c1.COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCN.COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(C)cccc34)n2)ccc1OC1CCN(C)CC1.COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(C)cccc34)n2)ccc1OC1CCNCC1.COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(C)cccc34)n2)ccc1OCCN1CCOCC1
• InChI: InChI=1S/C31H32N2O5S.C31H32N2O4S.C30H30N2O4S.C28H28N2O5S.C28H27NO4S.C28H25NO4S/c1-21-5-3-6-23-24(20-39-31(21)23)25-7-4-8-26(32-25)28(35)11-10-27(34)22-9-12-29(30(19-22)36-2)38-18-15-33-13-16-37-17-14-33;1-20-6-4-7-23-24(19-38-31(20)23)25-8-5-9-26(32-25)28(35)12-11-27(34)21-10-13-29(30(18-21)36-3)37-22-14-16-33(2)17-15-22;1-19-5-3-6-22-23(18-37-30(19)22)24-7-4-8-25(32-24)27(34)11-10-26(33)20-9-12-28(29(17-20)35-2)36-21-13-15-31-16-14-21;1-17-5-4-6-19-20(16-36-28(17)19)27-25(33-2)12-8-21(30-27)23(32)10-9-22(31)18-7-11-24(35-14-13-29)26(15-18)34-3;2*1-5-18-13-22(21-16-34-28-17(2)7-6-8-20(21)28)29-23(14-18)25(31)11-10-24(30)19-9-12-26(32-3)27(15-19)33-4/h3-9,12,19-20H,10-11,13-18H2,1-2H3;4-10,13,18-19,22H,11-12,14-17H2,1-3H3;3-9,12,17-18,21,31H,10-11,13-16H2,1-2H3;4-8,11-12,15-16H,9-10,13-14,29H2,1-3H3;6-9,12-16H,5,10-11H2,1-4H3;5-9,12-16H,1,10-11H2,2-4H3
• InChIKey: KPUXUNOWXPIPBV-UHFFFAOYSA-N
• XLogP: 37.64
• TPSA: 455.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 42
• Rotatable Bonds: 58
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3037.77
LogP ≤ 5	37.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione (CID 159205418) is 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione is C=Cc1cc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(C)cccc23)c1.CCc1cc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(C)cccc23)c1.COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCN.COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(C)cccc34)n2)ccc1OC1CCN(C)CC1.COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(C)cccc34)n2)ccc1OC1CCNCC1.COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(C)cccc34)n2)ccc1OCCN1CCOCC1.

What is the InChIKey of 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?

The InChIKey is KPUXUNOWXPIPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S.C31H32N2O4S.C30H30N2O4S.C28H28N2O5S.C28H27NO4S.C28H25NO4S/c1-21-5-3-6-23-24(20-39-31(21)23)25-7-4-8-26(32-25)28(35)11-10-27(34)22-9-12-29(30(19-22)36-2)38-18-15-33-13-16-37-17-14-33;1-20-6-4-7-23-24(19-38-31(20)23)25-8-5-9-26(32-25)28(35)12-11-27(34)21-10-13-29(30(18-21)36-3)37-22-14-16-33(2)17-15-22;1-19-5-3-6-22-23(18-37-30(19)22)24-7-4-8-25(32-24)27(34)11-10-26(33)20-9-12-28(29(17-20)35-2)36-21-13-15-31-16-14-21;1-17-5-4-6-19-20(16-36-28(17)19)27-25(33-2)12-8-21(30-27)23(32)10-9-22(31)18-7-11-24(35-14-13-29)26(15-18)34-3;2*1-5-18-13-22(21-16-34-28-17(2)7-6-8-20(21)28)29-23(14-18)25(31)11-10-24(30)19-9-12-26(32-3)27(15-19)33-4/h3-9,12,19-20H,10-11,13-18H2,1-2H3;4-10,13,18-19,22H,11-12,14-17H2,1-3H3;3-9,12,17-18,21,31H,10-11,13-16H2,1-2H3;4-8,11-12,15-16H,9-10,13-14,29H2,1-3H3;6-9,12-16H,5,10-11H2,1-4H3;5-9,12-16H,1,10-11H2,2-4H3.

What are the key properties of 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?

1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 3037.77 g/mol, XLogP of 37.64, 58 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-aminoethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-4-piperidin-4-yloxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 159205418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).