[5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate

C36H32FNO4S — CID 142064552

IUPAC[5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2cc(-c3sc4ccccc4c3C(=O)c3ccc(F)cc3)ccc2OCCN2CCCC2)cc1
InChIInChI=1S/C36H32FNO4S/c1-2-24-9-11-26(12-10-24)36(40)42-31-23-27(15-18-30(31)41-22-21-38-19-5-6-20-38)35-33(29-7-3-4-8-32(29)43-35)34(39)25-13-16-28(37)17-14-25/h3-4,7-18,23H,2,5-6,19-22H2,1H3
InChIKeyJIVMAYBBOKPHDO-UHFFFAOYSA-N
MW593.72 g/mol
LogP8.19
Rot. Bonds10

About [5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate

[5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate (PubChem CID 142064552) has the molecular formula C36H32FNO4S and a molecular weight of 593.72 g/mol. Its IUPAC name is [5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate
PubChem CID142064552
Molecular FormulaC36H32FNO4S
Molecular Weight593.72 g/mol
Exact Mass593.20
IUPAC Name[5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2cc(-c3sc4ccccc4c3C(=O)c3ccc(F)cc3)ccc2OCCN2CCCC2)cc1
InChIInChI=1S/C36H32FNO4S/c1-2-24-9-11-26(12-10-24)36(40)42-31-23-27(15-18-30(31)41-22-21-38-19-5-6-20-38)35-33(29-7-3-4-8-32(29)43-35)34(39)25-13-16-28(37)17-14-25/h3-4,7-18,23H,2,5-6,19-22H2,1H3
InChIKeyJIVMAYBBOKPHDO-UHFFFAOYSA-N
XLogP8.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 22753363
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
CID 22001251
[4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182872
[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone
CID 21182726
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
[4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 70184950
[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate?
The IUPAC name of [5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate (CID 142064552) is [5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate.
What is the SMILES notation for [5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate?
The canonical SMILES for [5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate is CCc1ccc(C(=O)Oc2cc(-c3sc4ccccc4c3C(=O)c3ccc(F)cc3)ccc2OCCN2CCCC2)cc1.
What is the InChIKey of [5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate?
The InChIKey is JIVMAYBBOKPHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FNO4S/c1-2-24-9-11-26(12-10-24)36(40)42-31-23-27(15-18-30(31)41-22-21-38-19-5-6-20-38)35-33(29-7-3-4-8-32(29)43-35)34(39)25-13-16-28(37)17-14-25/h3-4,7-18,23H,2,5-6,19-22H2,1H3.
What are the key properties of [5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate?
[5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate has a molecular weight of 593.72 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate is sourced from PubChem (CID 142064552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).