[3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone

C84H81FN4O11S3 — CID 163806258

About [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone

[3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone (PubChem CID 163806258) has the molecular formula C84H81FN4O11S3 and a molecular weight of 1437.79 g/mol. Its IUPAC name is [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

• Compound Name: [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
• PubChem CID: 163806258
• Molecular Formula: C84H81FN4O11S3
• Molecular Weight: 1437.79 g/mol
• Exact Mass: 1436.50
• IUPAC Name: [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
• SMILES: CCCCN1CC[C@@H](Nc2ccc(Oc3c(C(=O)c4ccc(F)cc4)sc4cc(O)ccc34)cc2)C1.Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(C)C2)cc1.Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCC2)cc1
• InChI: InChI=1S/C29H29FN2O3S.C28H27NO4S.C27H25NO4S/c1-2-3-15-32-16-14-22(18-32)31-21-8-11-24(12-9-21)35-28-25-13-10-23(33)17-26(25)36-29(28)27(34)19-4-6-20(30)7-5-19;1-18-16-29(17-18)13-14-32-21-8-10-22(11-9-21)33-27-24-12-7-20(30)15-25(24)34-28(27)26(31)23-6-4-3-5-19(23)2;1-18-5-2-3-6-22(18)25(30)27-26(23-12-7-19(29)17-24(23)33-27)32-21-10-8-20(9-11-21)31-16-15-28-13-4-14-28/h4-13,17,22,31,33H,2-3,14-16,18H2,1H3;3-12,15,18,30H,13-14,16-17H2,1-2H3;2-3,5-12,17,29H,4,13-16H2,1H3/t22-;;/m1../s1
• InChIKey: NJHNZJGSMOVNSY-GJICFQLNSA-N
• XLogP: 19.35
• TPSA: 179.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.79
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

The IUPAC name of [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone (CID 163806258) is [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone.

What is the SMILES notation for [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

The canonical SMILES for [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone is CCCCN1CC[C@@H](Nc2ccc(Oc3c(C(=O)c4ccc(F)cc4)sc4cc(O)ccc34)cc2)C1.Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(C)C2)cc1.Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCC2)cc1.

What is the InChIKey of [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

The InChIKey is NJHNZJGSMOVNSY-GJICFQLNSA-N. The full InChI is InChI=1S/C29H29FN2O3S.C28H27NO4S.C27H25NO4S/c1-2-3-15-32-16-14-22(18-32)31-21-8-11-24(12-9-21)35-28-25-13-10-23(33)17-26(25)36-29(28)27(34)19-4-6-20(30)7-5-19;1-18-16-29(17-18)13-14-32-21-8-10-22(11-9-21)33-27-24-12-7-20(30)15-25(24)34-28(27)26(31)23-6-4-3-5-19(23)2;1-18-5-2-3-6-22(18)25(30)27-26(23-12-7-19(29)17-24(23)33-27)32-21-10-8-20(9-11-21)31-16-15-28-13-4-14-28/h4-13,17,22,31,33H,2-3,14-16,18H2,1H3;3-12,15,18,30H,13-14,16-17H2,1-2H3;2-3,5-12,17,29H,4,13-16H2,1H3/t22-;;/m1../s1.

What are the key properties of [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

[3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone has a molecular weight of 1437.79 g/mol, XLogP of 19.35, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 163806258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).