1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine

C27H27NO2S — CID 91970625

IUPAC1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H27NO2S/c1-29-22-12-10-21(11-13-22)27-26(24-6-2-3-7-25(24)31-27)20-8-14-23(15-9-20)30-19-18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-19H2,1H3
InChIKeyVVEOOVKVQKFJGZ-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.72
Rot. Bonds7

About 1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine

1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine (PubChem CID 91970625) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine
PubChem CID91970625
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H27NO2S/c1-29-22-12-10-21(11-13-22)27-26(24-6-2-3-7-25(24)31-27)20-8-14-23(15-9-20)30-19-18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-19H2,1H3
InChIKeyVVEOOVKVQKFJGZ-UHFFFAOYSA-N
XLogP6.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Arzoxifene
CID 179337
(6-Hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)methanone
CID 104946
3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophene
CID 1635
2-Phenyl-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 15429026
2-(4-Hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride
CID 10117566
6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol
CID 10790103
(R)-(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-(2-(3-methylpyrrolidin-1-yl)ethoxy)phenyl)methanone
CID 44405163
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone
CID 70681450
4-[2-[4-[2-(3-Methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]morpholine
CID 44202270
2-(4-Hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 10004700
2-(4-Hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride
CID 45259690
1-[2-(4-Thiophen-3-ylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10708447

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine (CID 91970625) is 1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine is COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine?
The InChIKey is VVEOOVKVQKFJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2S/c1-29-22-12-10-21(11-13-22)27-26(24-6-2-3-7-25(24)31-27)20-8-14-23(15-9-20)30-19-18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-19H2,1H3.
What are the key properties of 1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine?
1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine has a molecular weight of 429.59 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 91970625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).