[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

C31H33NO4S — CID 159528989

About [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 159528989) has the molecular formula C31H33NO4S and a molecular weight of 515.68 g/mol. Its IUPAC name is [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

• Compound Name: [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
• PubChem CID: 159528989
• Molecular Formula: C31H33NO4S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.21
• IUPAC Name: [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
• SMILES: COc1ccc2c(Oc3ccc(OCCN4CCCC4)cc3)c(C(=O)c3c(C)cc(C)cc3C)sc2c1
• InChI: InChI=1S/C31H33NO4S/c1-20-17-21(2)28(22(3)18-20)29(33)31-30(26-12-11-25(34-4)19-27(26)37-31)36-24-9-7-23(8-10-24)35-16-15-32-13-5-6-14-32/h7-12,17-19H,5-6,13-16H2,1-4H3
• InChIKey: LUVYTHOYUHRJHX-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

The IUPAC name of [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (CID 159528989) is [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.

What is the SMILES notation for [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

The canonical SMILES for [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is COc1ccc2c(Oc3ccc(OCCN4CCCC4)cc3)c(C(=O)c3c(C)cc(C)cc3C)sc2c1.

What is the InChIKey of [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

The InChIKey is LUVYTHOYUHRJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4S/c1-20-17-21(2)28(22(3)18-20)29(33)31-30(26-12-11-25(34-4)19-27(26)37-31)36-24-9-7-23(8-10-24)35-16-15-32-13-5-6-14-32/h7-12,17-19H,5-6,13-16H2,1-4H3.

What are the key properties of [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 515.68 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 159528989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).