4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline

C33H39N3OS — CID 10697417

IUPAC4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESc1ccc2c(Cc3ccc(NCCN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C33H39N3OS/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)34-17-22-35-18-3-4-19-35)33(38-32)27-11-15-29(16-12-27)37-24-23-36-20-5-6-21-36/h1-2,7-16,34H,3-6,17-25H2
InChIKeyXSNOZUHKJBGAFV-UHFFFAOYSA-N
MW525.76 g/mol
LogP7.14
Rot. Bonds11

About 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline

4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 10697417) has the molecular formula C33H39N3OS and a molecular weight of 525.76 g/mol. Its IUPAC name is 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID10697417
Molecular FormulaC33H39N3OS
Molecular Weight525.76 g/mol
Exact Mass525.28
IUPAC Name4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESc1ccc2c(Cc3ccc(NCCN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C33H39N3OS/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)34-17-22-35-18-3-4-19-35)33(38-32)27-11-15-29(16-12-27)37-24-23-36-20-5-6-21-36/h1-2,7-16,34H,3-6,17-25H2
InChIKeyXSNOZUHKJBGAFV-UHFFFAOYSA-N
XLogP7.14
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline (CID 10697417) is 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline is c1ccc2c(Cc3ccc(NCCN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is XSNOZUHKJBGAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3OS/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)34-17-22-35-18-3-4-19-35)33(38-32)27-11-15-29(16-12-27)37-24-23-36-20-5-6-21-36/h1-2,7-16,34H,3-6,17-25H2.
What are the key properties of 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 525.76 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 10697417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).