(4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

C89H88Cl2FN3O9S3 — CID 159599936

About (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

(4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 159599936) has the molecular formula C89H88Cl2FN3O9S3 and a molecular weight of 1529.80 g/mol. Its IUPAC name is (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

• Compound Name: (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
• PubChem CID: 159599936
• Molecular Formula: C89H88Cl2FN3O9S3
• Molecular Weight: 1529.80 g/mol
• Exact Mass: 1527.50
• IUPAC Name: (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
• SMILES: C[C@@H]1CCN(CCOc2ccc(-c3c(C(=O)c4ccc(F)cc4Cl)sc4cc(O)ccc34)cc2)C1.Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(OCCN3CC[C@@H](C)C3)cc2)c(C)c1.Cc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(OCCN2CC[C@@H](C)C2)cc1
• InChI: InChI=1S/C31H33NO3S.C30H30ClNO3S.C28H25ClFNO3S/c1-19-11-12-32(18-19)13-14-35-25-8-5-23(6-9-25)29-26-10-7-24(33)17-27(26)36-31(29)30(34)28-21(3)15-20(2)16-22(28)4;1-18-10-11-32(17-18)12-13-35-24-7-4-21(5-8-24)28-25-9-6-23(33)16-26(25)36-30(28)29(34)27-19(2)14-22(31)15-20(27)3;1-17-10-11-31(16-17)12-13-34-21-6-2-18(3-7-21)26-23-9-5-20(32)15-25(23)35-28(26)27(33)22-8-4-19(30)14-24(22)29/h5-10,15-17,19,33H,11-14,18H2,1-4H3;4-9,14-16,18,33H,10-13,17H2,1-3H3;2-9,14-15,17,32H,10-13,16H2,1H3/t19-;18-;17-/m111/s1
• InChIKey: MLIOTJISOAZPOU-HQJSFREOSA-N
• XLogP: 21.66
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.80
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

The IUPAC name of (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (CID 159599936) is (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.

What is the SMILES notation for (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

The canonical SMILES for (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is C[C@@H]1CCN(CCOc2ccc(-c3c(C(=O)c4ccc(F)cc4Cl)sc4cc(O)ccc34)cc2)C1.Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(OCCN3CC[C@@H](C)C3)cc2)c(C)c1.Cc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(OCCN2CC[C@@H](C)C2)cc1.

What is the InChIKey of (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

The InChIKey is MLIOTJISOAZPOU-HQJSFREOSA-N. The full InChI is InChI=1S/C31H33NO3S.C30H30ClNO3S.C28H25ClFNO3S/c1-19-11-12-32(18-19)13-14-35-25-8-5-23(6-9-25)29-26-10-7-24(33)17-27(26)36-31(29)30(34)28-21(3)15-20(2)16-22(28)4;1-18-10-11-32(17-18)12-13-35-24-7-4-21(5-8-24)28-25-9-6-23(33)16-26(25)36-30(28)29(34)27-19(2)14-22(31)15-20(27)3;1-17-10-11-31(16-17)12-13-34-21-6-2-18(3-7-21)26-23-9-5-20(32)15-25(23)35-28(26)27(33)22-8-4-19(30)14-24(22)29/h5-10,15-17,19,33H,11-14,18H2,1-4H3;4-9,14-16,18,33H,10-13,17H2,1-3H3;2-9,14-15,17,32H,10-13,16H2,1H3/t19-;18-;17-/m111/s1.

What are the key properties of (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

(4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 1529.80 g/mol, XLogP of 21.66, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 159599936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).