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

C27H26BrNOS — CID 18318446

IUPAC1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine
SMILESBrc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1
InChIInChI=1S/C27H26BrNOS/c28-22-11-7-20(8-12-22)19-25-24-5-1-2-6-26(24)31-27(25)21-9-13-23(14-10-21)30-18-17-29-15-3-4-16-29/h1-2,5-14H,3-4,15-19H2
InChIKeyCVGMKXBKOBGNFH-UHFFFAOYSA-N
MW492.48 g/mol
LogP7.40
Rot. Bonds7

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

1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine (PubChem CID 18318446) has the molecular formula C27H26BrNOS and a molecular weight of 492.48 g/mol. Its IUPAC name is 1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine
PubChem CID18318446
Molecular FormulaC27H26BrNOS
Molecular Weight492.48 g/mol
Exact Mass491.09
IUPAC Name1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine
SMILESBrc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1
InChIInChI=1S/C27H26BrNOS/c28-22-11-7-20(8-12-22)19-25-24-5-1-2-6-26(24)31-27(25)21-9-13-23(14-10-21)30-18-17-29-15-3-4-16-29/h1-2,5-14H,3-4,15-19H2
InChIKeyCVGMKXBKOBGNFH-UHFFFAOYSA-N
XLogP7.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine (CID 18318446) is 1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine is Brc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1.
What is the InChIKey of 1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine?
The InChIKey is CVGMKXBKOBGNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNOS/c28-22-11-7-20(8-12-22)19-25-24-5-1-2-6-26(24)31-27(25)21-9-13-23(14-10-21)30-18-17-29-15-3-4-16-29/h1-2,5-14H,3-4,15-19H2.
What are the key properties of 1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine?
1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine has a molecular weight of 492.48 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 18318446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).