[6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone

C34H37IN2O4S — CID 70255231

About [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone

[6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone (PubChem CID 70255231) has the molecular formula C34H37IN2O4S and a molecular weight of 696.65 g/mol. Its IUPAC name is [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone.

Molecular Properties

• Compound Name: [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone
• PubChem CID: 70255231
• Molecular Formula: C34H37IN2O4S
• Molecular Weight: 696.65 g/mol
• Exact Mass: 696.15
• IUPAC Name: [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone
• SMILES: Cc1cc2c(C(=O)c3ccc(OCCN4CCCC4I)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2cc1O
• InChI: InChI=1S/C34H37IN2O4S/c1-23-21-28-30(22-29(23)38)42-34(25-8-12-27(13-9-25)40-19-17-36-14-2-3-15-36)32(28)33(39)24-6-10-26(11-7-24)41-20-18-37-16-4-5-31(37)35/h6-13,21-22,31,38H,2-5,14-20H2,1H3
• InChIKey: BOOIBTUZWPAYKR-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.65
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone?

The IUPAC name of [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone (CID 70255231) is [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone.

What is the SMILES notation for [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone?

The canonical SMILES for [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone is Cc1cc2c(C(=O)c3ccc(OCCN4CCCC4I)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2cc1O.

What is the InChIKey of [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone?

The InChIKey is BOOIBTUZWPAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37IN2O4S/c1-23-21-28-30(22-29(23)38)42-34(25-8-12-27(13-9-25)40-19-17-36-14-2-3-15-36)32(28)33(39)24-6-10-26(11-7-24)41-20-18-37-16-4-5-31(37)35/h6-13,21-22,31,38H,2-5,14-20H2,1H3.

What are the key properties of [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone?

[6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone has a molecular weight of 696.65 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone is sourced from PubChem (CID 70255231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).