[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone

C86H85N3O9S3 — CID 158662486

About [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone

[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 158662486) has the molecular formula C86H85N3O9S3 and a molecular weight of 1400.84 g/mol. Its IUPAC name is [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
• PubChem CID: 158662486
• Molecular Formula: C86H85N3O9S3
• Molecular Weight: 1400.84 g/mol
• Exact Mass: 1399.54
• IUPAC Name: [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
• SMILES: C[C@H]1CCN(CCOc2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)C1.Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(OCCN3CC[C@H](C)C3)cc2)cc1.Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(OCCN2CC[C@H](C)C2)cc1
• InChI: InChI=1S/2C29H29NO3S.C28H27NO3S/c1-19-3-5-22(6-4-19)28(32)29-27(25-12-9-23(31)17-26(25)34-29)21-7-10-24(11-8-21)33-16-15-30-14-13-20(2)18-30;1-19-13-14-30(18-19)15-16-33-23-10-7-21(8-11-23)27-25-12-9-22(31)17-26(25)34-29(27)28(32)24-6-4-3-5-20(24)2;1-19-13-14-29(18-19)15-16-32-23-10-7-20(8-11-23)26-24-12-9-22(30)17-25(24)33-28(26)27(31)21-5-3-2-4-6-21/h3-12,17,20,31H,13-16,18H2,1-2H3;3-12,17,19,31H,13-16,18H2,1-2H3;2-12,17,19,30H,13-16,18H2,1H3/t20-;2*19-/m000/s1
• InChIKey: ICXUCAMNXYWRTQ-APXGZZHFSA-N
• XLogP: 19.29
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.84
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone?

The IUPAC name of [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone (CID 158662486) is [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone.

What is the SMILES notation for [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone?

The canonical SMILES for [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone is C[C@H]1CCN(CCOc2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)C1.Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(OCCN3CC[C@H](C)C3)cc2)cc1.Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(OCCN2CC[C@H](C)C2)cc1.

What is the InChIKey of [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone?

The InChIKey is ICXUCAMNXYWRTQ-APXGZZHFSA-N. The full InChI is InChI=1S/2C29H29NO3S.C28H27NO3S/c1-19-3-5-22(6-4-19)28(32)29-27(25-12-9-23(31)17-26(25)34-29)21-7-10-24(11-8-21)33-16-15-30-14-13-20(2)18-30;1-19-13-14-30(18-19)15-16-33-23-10-7-21(8-11-23)27-25-12-9-22(31)17-26(25)34-29(27)28(32)24-6-4-3-5-20(24)2;1-19-13-14-29(18-19)15-16-32-23-10-7-20(8-11-23)26-24-12-9-22(30)17-25(24)33-28(26)27(31)21-5-3-2-4-6-21/h3-12,17,20,31H,13-16,18H2,1-2H3;3-12,17,19,31H,13-16,18H2,1-2H3;2-12,17,19,30H,13-16,18H2,1H3/t20-;2*19-/m000/s1.

What are the key properties of [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone?

[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 1400.84 g/mol, XLogP of 19.29, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 158662486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).