5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine

C33H39N3O3S — CID 21182870

IUPAC5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine
SMILESCOc1ccc2c(Cc3ccc(OCCN4CCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C33H39N3O3S/c1-37-28-11-12-29-30(22-25-6-13-32(34-24-25)39-21-19-36-16-4-5-17-36)33(40-31(29)23-28)26-7-9-27(10-8-26)38-20-18-35-14-2-3-15-35/h6-13,23-24H,2-5,14-22H2,1H3
InChIKeyRUINBMRFYQAQKB-UHFFFAOYSA-N
MW557.76 g/mol
LogP6.51
Rot. Bonds12

About 5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine

5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine (PubChem CID 21182870) has the molecular formula C33H39N3O3S and a molecular weight of 557.76 g/mol. Its IUPAC name is 5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine.

Molecular Properties

Compound Name5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine
PubChem CID21182870
Molecular FormulaC33H39N3O3S
Molecular Weight557.76 g/mol
Exact Mass557.27
IUPAC Name5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine
SMILESCOc1ccc2c(Cc3ccc(OCCN4CCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C33H39N3O3S/c1-37-28-11-12-29-30(22-25-6-13-32(34-24-25)39-21-19-36-16-4-5-17-36)33(40-31(29)23-28)26-7-9-27(10-8-26)38-20-18-35-14-2-3-15-35/h6-13,23-24H,2-5,14-22H2,1H3
InChIKeyRUINBMRFYQAQKB-UHFFFAOYSA-N
XLogP6.51
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

{2-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-3-yl}-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-methanone
CID 5738
3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[6-(2-pyrrolidin-1-yl-ethoxy)-pyridin-3-yl]-benzo[b]thiophen-6-ol
CID 9959071
3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol
CID 1634
(-)-(R)-2-(3-(1-(2-methoxypyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11695811
rac-2-(3-(1-(6-methoxypyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884154
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 30897313
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 30956824
1-[[4-(1-benzothiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 42163550
2-Methoxy-5-[5-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]pyridine
CID 44202207
(+)-(R)-2-(3-(1-(3-methoxypyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884120
7-(1-benzothiophen-3-yl)-9-methoxy-4-[(2-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180250
7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180251

Frequently Asked Questions

What is the IUPAC name of 5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine?
The IUPAC name of 5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine (CID 21182870) is 5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine.
What is the SMILES notation for 5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine?
The canonical SMILES for 5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine is COc1ccc2c(Cc3ccc(OCCN4CCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine?
The InChIKey is RUINBMRFYQAQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3S/c1-37-28-11-12-29-30(22-25-6-13-32(34-24-25)39-21-19-36-16-4-5-17-36)33(40-31(29)23-28)26-7-9-27(10-8-26)38-20-18-35-14-2-3-15-35/h6-13,23-24H,2-5,14-22H2,1H3.
What are the key properties of 5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine?
5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine has a molecular weight of 557.76 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(2-pyrrolidin-1-ylethoxy)pyridine is sourced from PubChem (CID 21182870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).