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

C35H40N2O3S — CID 21182872

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

[4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (PubChem CID 21182872) has the molecular formula C35H40N2O3S and a molecular weight of 568.78 g/mol. Its IUPAC name is [4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
• PubChem CID: 21182872
• Molecular Formula: C35H40N2O3S
• Molecular Weight: 568.78 g/mol
• Exact Mass: 568.28
• IUPAC Name: [4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
• SMILES: CCC(CN1CCCC1)Oc1ccc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1
• InChI: InChI=1S/C35H40N2O3S/c1-2-28(25-37-21-7-8-22-37)40-30-17-11-26(12-18-30)34(38)33-31-9-3-4-10-32(31)41-35(33)27-13-15-29(16-14-27)39-24-23-36-19-5-6-20-36/h3-4,9-18,28H,2,5-8,19-25H2,1H3
• InChIKey: APZYTLIZTHRDAG-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 42.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.78
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (CID 21182872) is [4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

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

The canonical SMILES for [4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is CCC(CN1CCCC1)Oc1ccc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1.

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

The InChIKey is APZYTLIZTHRDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O3S/c1-2-28(25-37-21-7-8-22-37)40-30-17-11-26(12-18-30)34(38)33-31-9-3-4-10-32(31)41-35(33)27-13-15-29(16-14-27)39-24-23-36-19-5-6-20-36/h3-4,9-18,28H,2,5-8,19-25H2,1H3.

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

[4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 568.78 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 21182872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).