(2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione

C122H128N4O25S4 — CID 159861998

About (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione

(2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione (PubChem CID 159861998) has the molecular formula C122H128N4O25S4 and a molecular weight of 2178.64 g/mol. Its IUPAC name is (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione
• PubChem CID: 159861998
• Molecular Formula: C122H128N4O25S4
• Molecular Weight: 2178.64 g/mol
• Exact Mass: 2176.78
• IUPAC Name: (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)C[C@@H](COC(C)(C)C)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](C)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1ccc(C(=O)C[C@@H](CO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)C[C@@H](COC(C)(C)C)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC
• InChI: InChI=1S/C33H37NO7S.C32H35NO6S.C29H29NO6S.C28H27NO6S/c1-20-8-7-9-23-24(19-42-32(20)23)30-28(38-5)13-11-25(34-30)31(37)22(18-41-33(2,3)4)16-26(36)21-10-12-27(40-15-14-35)29(17-21)39-6;1-19-9-8-10-22-23(18-40-31(19)22)29-27(37-6)14-12-24(33-29)30(35)21(17-39-32(2,3)4)15-25(34)20-11-13-26(36-5)28(16-20)38-7;1-17-6-5-7-20-21(16-37-29(17)20)27-25(34-3)11-9-22(30-27)28(33)18(2)14-23(32)19-8-10-24(36-13-12-31)26(15-19)35-4;1-16-6-5-7-19-20(15-36-28(16)19)26-24(34-3)11-9-21(29-26)27(32)18(14-30)12-22(31)17-8-10-23(33-2)25(13-17)35-4/h7-13,17,19,22,35H,14-16,18H2,1-6H3;8-14,16,18,21H,15,17H2,1-7H3;5-11,15-16,18,31H,12-14H2,1-4H3;5-11,13,15,18,30H,12,14H2,1-4H3/t22-;21-;2*18-/m0000/s1
• InChIKey: NRGNVEXPFKGHHN-PAXYUHQPSA-N
• XLogP: 24.85
• TPSA: 378.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2178.64
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione?

The IUPAC name of (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione (CID 159861998) is (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione.

What is the SMILES notation for (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione?

The canonical SMILES for (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione is COc1cc(C(=O)C[C@@H](COC(C)(C)C)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](C)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1ccc(C(=O)C[C@@H](CO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)C[C@@H](COC(C)(C)C)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.

What is the InChIKey of (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione?

The InChIKey is NRGNVEXPFKGHHN-PAXYUHQPSA-N. The full InChI is InChI=1S/C33H37NO7S.C32H35NO6S.C29H29NO6S.C28H27NO6S/c1-20-8-7-9-23-24(19-42-32(20)23)30-28(38-5)13-11-25(34-30)31(37)22(18-41-33(2,3)4)16-26(36)21-10-12-27(40-15-14-35)29(17-21)39-6;1-19-9-8-10-22-23(18-40-31(19)22)29-27(37-6)14-12-24(33-29)30(35)21(17-39-32(2,3)4)15-25(34)20-11-13-26(36-5)28(16-20)38-7;1-17-6-5-7-20-21(16-37-29(17)20)27-25(34-3)11-9-22(30-27)28(33)18(2)14-23(32)19-8-10-24(36-13-12-31)26(15-19)35-4;1-16-6-5-7-19-20(15-36-28(16)19)26-24(34-3)11-9-21(29-26)27(32)18(14-30)12-22(31)17-8-10-23(33-2)25(13-17)35-4/h7-13,17,19,22,35H,14-16,18H2,1-6H3;8-14,16,18,21H,15,17H2,1-7H3;5-11,15-16,18,31H,12-14H2,1-4H3;5-11,13,15,18,30H,12,14H2,1-4H3/t22-;21-;2*18-/m0000/s1.

What are the key properties of (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione?

(2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione has a molecular weight of 2178.64 g/mol, XLogP of 24.85, 45 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;(2S)-4-(3,4-dimethoxyphenyl)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-methylbutane-1,4-dione;(2S)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxymethyl]butane-1,4-dione is sourced from PubChem (CID 159861998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).