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

C34H38N2O4S — CID 21182886

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

[6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (PubChem CID 21182886) has the molecular formula C34H38N2O4S and a molecular weight of 570.76 g/mol. Its IUPAC name is [6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
• PubChem CID: 21182886
• Molecular Formula: C34H38N2O4S
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.26
• IUPAC Name: [6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
• SMILES: COc1cc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(CN3CCCC3)c(C)c2)ccc1OCCN1CCCC1
• InChI: InChI=1S/C34H38N2O4S/c1-23-19-24(7-8-26(23)22-36-15-5-6-16-36)33(38)32-28-11-10-27(37)21-31(28)41-34(32)25-9-12-29(30(20-25)39-2)40-18-17-35-13-3-4-14-35/h7-12,19-21,37H,3-6,13-18,22H2,1-2H3
• InChIKey: SDPTWZOMUNCFHD-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (CID 21182886) is [6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.

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

The canonical SMILES for [6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is COc1cc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(CN3CCCC3)c(C)c2)ccc1OCCN1CCCC1.

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

The InChIKey is SDPTWZOMUNCFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4S/c1-23-19-24(7-8-26(23)22-36-15-5-6-16-36)33(38)32-28-11-10-27(37)21-31(28)41-34(32)25-9-12-29(30(20-25)39-2)40-18-17-35-13-3-4-14-35/h7-12,19-21,37H,3-6,13-18,22H2,1-2H3.

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

[6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone has a molecular weight of 570.76 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 21182886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).