2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane

C112H137Br2N11O16S4 — CID 165077815

About 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane

2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane (PubChem CID 165077815) has the molecular formula C112H137Br2N11O16S4 and a molecular weight of 2181.46 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane
• PubChem CID: 165077815
• Molecular Formula: C112H137Br2N11O16S4
• Molecular Weight: 2181.46 g/mol
• Exact Mass: 2177.75
• IUPAC Name: 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane
• SMILES: C.CCN1CCN(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.CCOCCOc1ccc(Oc2c(-c3ccc(Br)cc3)sc3cc(O)ccc23)cc1.CN1CC(OCCOc2ccc(Oc3c(-c4ccc(Br)cc4)sc4cc(O)ccc34)cc2)C1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(C)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C31H45N5O4S.C30H43N5O4S.C26H24BrNO4S.C24H21BrO4S.CH4/c1-6-34-13-15-35(16-14-34)19-27(39)33-29(31(3,4)5)30(40)36-18-24(37)17-25(36)26(38)12-9-22-7-10-23(11-8-22)28-21(2)32-20-41-28;1-19-10-12-34(13-11-19)17-25(37)33-27(30(3,4)5)29(39)35-16-23(36)14-24(35)28(38)31-15-21-6-8-22(9-7-21)26-20(2)32-18-40-26;1-28-15-22(16-28)31-13-12-30-20-7-9-21(10-8-20)32-25-23-11-6-19(29)14-24(23)33-26(25)17-2-4-18(27)5-3-17;1-2-27-13-14-28-19-8-10-20(11-9-19)29-23-21-12-7-18(26)15-22(21)30-24(23)16-3-5-17(25)6-4-16;/h7-8,10-11,20,24-25,29,37H,6,9,12-19H2,1-5H3,(H,33,39);6-9,18-19,23-24,27,36H,10-17H2,1-5H3,(H,31,38)(H,33,37);2-11,14,22,29H,12-13,15-16H2,1H3;3-12,15,26H,2,13-14H2,1H3;1H4/t24-,25+,29-;23-,24+,27-;;;/m11.../s1
• InChIKey: UPPMMNLFEBYGQY-QPWOTZGOSA-N
• XLogP: 20.13
• TPSA: 320.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.46
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane?

The IUPAC name of 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane (CID 165077815) is 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane.

What is the SMILES notation for 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane?

The canonical SMILES for 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane is C.CCN1CCN(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.CCOCCOc1ccc(Oc2c(-c3ccc(Br)cc3)sc3cc(O)ccc23)cc1.CN1CC(OCCOc2ccc(Oc3c(-c4ccc(Br)cc4)sc4cc(O)ccc34)cc2)C1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(C)CC2)C(C)(C)C)cc1.

What is the InChIKey of 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane?

The InChIKey is UPPMMNLFEBYGQY-QPWOTZGOSA-N. The full InChI is InChI=1S/C31H45N5O4S.C30H43N5O4S.C26H24BrNO4S.C24H21BrO4S.CH4/c1-6-34-13-15-35(16-14-34)19-27(39)33-29(31(3,4)5)30(40)36-18-24(37)17-25(36)26(38)12-9-22-7-10-23(11-8-22)28-21(2)32-20-41-28;1-19-10-12-34(13-11-19)17-25(37)33-27(30(3,4)5)29(39)35-16-23(36)14-24(35)28(38)31-15-21-6-8-22(9-7-21)26-20(2)32-18-40-26;1-28-15-22(16-28)31-13-12-30-20-7-9-21(10-8-20)32-25-23-11-6-19(29)14-24(23)33-26(25)17-2-4-18(27)5-3-17;1-2-27-13-14-28-19-8-10-20(11-9-19)29-23-21-12-7-18(26)15-22(21)30-24(23)16-3-5-17(25)6-4-16;/h7-8,10-11,20,24-25,29,37H,6,9,12-19H2,1-5H3,(H,33,39);6-9,18-19,23-24,27,36H,10-17H2,1-5H3,(H,31,38)(H,33,37);2-11,14,22,29H,12-13,15-16H2,1H3;3-12,15,26H,2,13-14H2,1H3;1H4/t24-,25+,29-;23-,24+,27-;;;/m11.../s1.

What are the key properties of 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane?

2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane has a molecular weight of 2181.46 g/mol, XLogP of 20.13, 34 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-3-[4-(2-ethoxyethoxy)phenoxy]-1-benzothiophen-6-ol;2-(4-bromophenyl)-3-[4-[2-(1-methylazetidin-3-yl)oxyethoxy]phenoxy]-1-benzothiophen-6-ol;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-(4-ethylpiperazin-1-yl)-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane is sourced from PubChem (CID 165077815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).