1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine

C33H37N3O3S — CID 149282906

About 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine

1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine (PubChem CID 149282906) has the molecular formula C33H37N3O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
• PubChem CID: 149282906
• Molecular Formula: C33H37N3O3S
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.26
• IUPAC Name: 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
• SMILES: O=Nc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)ccc1OCCN1CCCC1
• InChI: InChI=1S/C33H37N3O3S/c37-34-30-24-25(9-14-31(30)39-22-20-36-17-5-6-18-36)23-29-28-7-1-2-8-32(28)40-33(29)26-10-12-27(13-11-26)38-21-19-35-15-3-4-16-35/h1-2,7-14,24H,3-6,15-23H2
• InChIKey: XTHMONMMXCYEBZ-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 54.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine?

The IUPAC name of 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine (CID 149282906) is 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine.

What is the SMILES notation for 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine?

The canonical SMILES for 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine is O=Nc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)ccc1OCCN1CCCC1.

What is the InChIKey of 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine?

The InChIKey is XTHMONMMXCYEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3S/c37-34-30-24-25(9-14-31(30)39-22-20-36-17-5-6-18-36)23-29-28-7-1-2-8-32(28)40-33(29)26-10-12-27(13-11-26)38-21-19-35-15-3-4-16-35/h1-2,7-14,24H,3-6,15-23H2.

What are the key properties of 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine?

1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine has a molecular weight of 555.74 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 149282906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).