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

C31H36N2O2S — CID 10553461

IUPACN-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
SMILESCCNCCOc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1
InChIInChI=1S/C31H36N2O2S/c1-2-32-17-21-34-26-13-9-24(10-14-26)23-29-28-7-3-4-8-30(28)36-31(29)25-11-15-27(16-12-25)35-22-20-33-18-5-6-19-33/h3-4,7-16,32H,2,5-6,17-23H2,1H3
InChIKeyWEBVOFCKEPIFLB-UHFFFAOYSA-N
MW500.71 g/mol
LogP6.62
Rot. Bonds12

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

N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine (PubChem CID 10553461) has the molecular formula C31H36N2O2S and a molecular weight of 500.71 g/mol. Its IUPAC name is N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
PubChem CID10553461
Molecular FormulaC31H36N2O2S
Molecular Weight500.71 g/mol
Exact Mass500.25
IUPAC NameN-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
SMILESCCNCCOc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1
InChIInChI=1S/C31H36N2O2S/c1-2-32-17-21-34-26-13-9-24(10-14-26)23-29-28-7-3-4-8-30(28)36-31(29)25-11-15-27(16-12-25)35-22-20-33-18-5-6-19-33/h3-4,7-16,32H,2,5-6,17-23H2,1H3
InChIKeyWEBVOFCKEPIFLB-UHFFFAOYSA-N
XLogP6.62
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophene
CID 1635
2-(4-Hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride
CID 10117566
(3S)-3-(1-benzothiophen-6-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 10268559
4-[2-[4-[2-(3-Methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]morpholine
CID 44202270
1-[2-[4-[(6-Methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
2-[4-(2-Amino-ethoxy)-phenyl]-3-(3-methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-benzo[b]thiophen-6-ol
CID 21182760
(3R)-3-(1-benzothiophen-6-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 44395105
1-[2-[4-[2-(3-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine
CID 44202271
2-[4-[2-(3-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl-dimethyl-amine
CID 44202272
2-[4-[2-(4-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl-dimethyl-amine
CID 44202275
Desketoraloxifene
CID 10072214
2-[4-[5-Methoxy-2-(3-methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl-dimethyl-amine
CID 44202257

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine?
The IUPAC name of N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine (CID 10553461) is N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine.
What is the SMILES notation for N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine?
The canonical SMILES for N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine is CCNCCOc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1.
What is the InChIKey of N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine?
The InChIKey is WEBVOFCKEPIFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2S/c1-2-32-17-21-34-26-13-9-24(10-14-26)23-29-28-7-3-4-8-30(28)36-31(29)25-11-15-27(16-12-25)35-22-20-33-18-5-6-19-33/h3-4,7-16,32H,2,5-6,17-23H2,1H3.
What are the key properties of N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine?
N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine has a molecular weight of 500.71 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine is sourced from PubChem (CID 10553461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).