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

C33H37N3O2S — CID 20673356

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

[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (PubChem CID 20673356) has the molecular formula C33H37N3O2S and a molecular weight of 539.75 g/mol. Its IUPAC name is [6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
• PubChem CID: 20673356
• Molecular Formula: C33H37N3O2S
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.26
• IUPAC Name: [6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
• SMILES: Cc1ccc2c(C(=O)c3ccc(CN4CCCC4)c(C)c3)c(-c3ccc(OCCN4CCCC4)nc3)sc2c1
• InChI: InChI=1S/C33H37N3O2S/c1-23-7-11-28-29(19-23)39-33(26-10-12-30(34-21-26)38-18-17-35-13-3-4-14-35)31(28)32(37)25-8-9-27(24(2)20-25)22-36-15-5-6-16-36/h7-12,19-21H,3-6,13-18,22H2,1-2H3
• InChIKey: CUCJQBCRYGYYKV-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (CID 20673356) is [6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.

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

The canonical SMILES for [6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is Cc1ccc2c(C(=O)c3ccc(CN4CCCC4)c(C)c3)c(-c3ccc(OCCN4CCCC4)nc3)sc2c1.

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

The InChIKey is CUCJQBCRYGYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O2S/c1-23-7-11-28-29(19-23)39-33(26-10-12-30(34-21-26)38-18-17-35-13-3-4-14-35)31(28)32(37)25-8-9-27(24(2)20-25)22-36-15-5-6-16-36/h7-12,19-21H,3-6,13-18,22H2,1-2H3.

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

[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone has a molecular weight of 539.75 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 20673356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).