[3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone

C29H28FNO4S — CID 139392056

About [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone

[3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone (PubChem CID 139392056) has the molecular formula C29H28FNO4S and a molecular weight of 505.61 g/mol. Its IUPAC name is [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

• Compound Name: [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
• PubChem CID: 139392056
• Molecular Formula: C29H28FNO4S
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.17
• IUPAC Name: [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
• SMILES: Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC[C@@H](CF)C2)cc1
• InChI: InChI=1S/C29H28FNO4S/c1-19-4-2-3-5-24(19)27(33)29-28(25-11-6-21(32)16-26(25)36-29)35-23-9-7-22(8-10-23)34-15-14-31-13-12-20(17-30)18-31/h2-11,16,20,32H,12-15,17-18H2,1H3/t20-/m0/s1
• InChIKey: DDJGQXZIOWYRGJ-FQEVSTJZSA-N
• XLogP: 6.61
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

The IUPAC name of [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone (CID 139392056) is [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone.

What is the SMILES notation for [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

The canonical SMILES for [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC[C@@H](CF)C2)cc1.

What is the InChIKey of [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

The InChIKey is DDJGQXZIOWYRGJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28FNO4S/c1-19-4-2-3-5-24(19)27(33)29-28(25-11-6-21(32)16-26(25)36-29)35-23-9-7-22(8-10-23)34-15-14-31-13-12-20(17-30)18-31/h2-11,16,20,32H,12-15,17-18H2,1H3/t20-/m0/s1.

What are the key properties of [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

[3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone has a molecular weight of 505.61 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 139392056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).