[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone

C34H38N2O3S — CID 21182726

About [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone

[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone (PubChem CID 21182726) has the molecular formula C34H38N2O3S and a molecular weight of 554.76 g/mol. Its IUPAC name is [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone
• PubChem CID: 21182726
• Molecular Formula: C34H38N2O3S
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.26
• IUPAC Name: [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone
• SMILES: CC(COc1ccc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1)N1CCCC1
• InChI: InChI=1S/C34H38N2O3S/c1-25(36-20-6-7-21-36)24-39-29-14-10-26(11-15-29)33(37)32-30-8-2-3-9-31(30)40-34(32)27-12-16-28(17-13-27)38-23-22-35-18-4-5-19-35/h2-3,8-17,25H,4-7,18-24H2,1H3
• InChIKey: HBRDDXLNDXYOBV-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 42.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone?

The IUPAC name of [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone (CID 21182726) is [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone.

What is the SMILES notation for [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone?

The canonical SMILES for [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone is CC(COc1ccc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1)N1CCCC1.

What is the InChIKey of [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone?

The InChIKey is HBRDDXLNDXYOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3S/c1-25(36-20-6-7-21-36)24-39-29-14-10-26(11-15-29)33(37)32-30-8-2-3-9-31(30)40-34(32)27-12-16-28(17-13-27)38-23-22-35-18-4-5-19-35/h2-3,8-17,25H,4-7,18-24H2,1H3.

What are the key properties of [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone?

[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone has a molecular weight of 554.76 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 21182726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).