[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

C27H26N2O2S — CID 22462724

IUPAC[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESNc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H26N2O2S/c28-21-11-7-20(8-12-21)27-25(23-5-1-2-6-24(23)32-27)26(30)19-9-13-22(14-10-19)31-18-17-29-15-3-4-16-29/h1-2,5-14H,3-4,15-18,28H2
InChIKeyMBPSIRDZUXTJFG-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.86
Rot. Bonds7

About [2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 22462724) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is [2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
PubChem CID22462724
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESNc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H26N2O2S/c28-21-11-7-20(8-12-21)27-25(23-5-1-2-6-24(23)32-27)26(30)19-9-13-22(14-10-19)31-18-17-29-15-3-4-16-29/h1-2,5-14H,3-4,15-18,28H2
InChIKeyMBPSIRDZUXTJFG-UHFFFAOYSA-N
XLogP5.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 22753363
[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone
CID 21182726
1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
CID 22001251
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
[4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182872
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 23294089

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 22462724) is [2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is Nc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of [2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is MBPSIRDZUXTJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c28-21-11-7-20(8-12-21)27-25(23-5-1-2-6-24(23)32-27)26(30)19-9-13-22(14-10-19)31-18-17-29-15-3-4-16-29/h1-2,5-14H,3-4,15-18,28H2.
What are the key properties of [2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 442.58 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 22462724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).