2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol

C31H35N3O2S — CID 20673334

About 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol

2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol (PubChem CID 20673334) has the molecular formula C31H35N3O2S and a molecular weight of 513.71 g/mol. Its IUPAC name is 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

• Compound Name: 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
• PubChem CID: 20673334
• Molecular Formula: C31H35N3O2S
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
• SMILES: Oc1ccc2c(Cc3ccc(CN4CCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
• InChI: InChI=1S/C31H35N3O2S/c35-26-9-12-28-29(19-23-5-8-25(32-21-23)22-34-15-3-4-16-34)31(37-30(28)20-26)24-6-10-27(11-7-24)36-18-17-33-13-1-2-14-33/h5-12,20-21,35H,1-4,13-19,22H2
• InChIKey: PFBMGDJWLRQBRU-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 48.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol?

The IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol (CID 20673334) is 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol.

What is the SMILES notation for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol?

The canonical SMILES for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol is Oc1ccc2c(Cc3ccc(CN4CCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.

What is the InChIKey of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol?

The InChIKey is PFBMGDJWLRQBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2S/c35-26-9-12-28-29(19-23-5-8-25(32-21-23)22-34-15-3-4-16-34)31(37-30(28)20-26)24-6-10-27(11-7-24)36-18-17-33-13-1-2-14-33/h5-12,20-21,35H,1-4,13-19,22H2.

What are the key properties of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol?

2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 513.71 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 20673334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).