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

C34H38N2O3S — CID 21183030

IUPAC[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(OCCCN3CCCC3)cc2)sc2ccccc12
InChIInChI=1S/C34H38N2O3S/c37-33(26-10-14-29(15-11-26)39-25-23-36-20-5-6-21-36)32-30-8-1-2-9-31(30)40-34(32)27-12-16-28(17-13-27)38-24-7-22-35-18-3-4-19-35/h1-2,8-17H,3-7,18-25H2
InChIKeyOLCJFXCCRLZIKK-UHFFFAOYSA-N
MW554.76 g/mol
LogP7.14
Rot. Bonds12

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

[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone (PubChem CID 21183030) has the molecular formula C34H38N2O3S and a molecular weight of 554.76 g/mol. Its IUPAC name is [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
PubChem CID21183030
Molecular FormulaC34H38N2O3S
Molecular Weight554.76 g/mol
Exact Mass554.26
IUPAC Name[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(OCCCN3CCCC3)cc2)sc2ccccc12
InChIInChI=1S/C34H38N2O3S/c37-33(26-10-14-29(15-11-26)39-25-23-36-20-5-6-21-36)32-30-8-1-2-9-31(30)40-34(32)27-12-16-28(17-13-27)38-24-7-22-35-18-3-4-19-35/h1-2,8-17H,3-7,18-25H2
InChIKeyOLCJFXCCRLZIKK-UHFFFAOYSA-N
XLogP7.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
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
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
[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone
CID 21182726
[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 [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone (CID 21183030) is [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone is O=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(OCCCN3CCCC3)cc2)sc2ccccc12.
What is the InChIKey of [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The InChIKey is OLCJFXCCRLZIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3S/c37-33(26-10-14-29(15-11-26)39-25-23-36-20-5-6-21-36)32-30-8-1-2-9-31(30)40-34(32)27-12-16-28(17-13-27)38-24-7-22-35-18-3-4-19-35/h1-2,8-17H,3-7,18-25H2.
What are the key properties of [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone?
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 554.76 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 21183030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).