2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol

C32H37N3O3S — CID 11757135

IUPAC2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(OCCN4CCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-12-31(33-23-24)38-20-18-35-15-3-4-16-35)32(39-30(28)22-26)25-6-9-27(10-7-25)37-19-17-34-13-1-2-14-34/h5-12,22-23,36H,1-4,13-21H2
InChIKeyDZKKCXFAEARBHV-UHFFFAOYSA-N
MW543.73 g/mol
LogP6.21
Rot. Bonds11

About 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol

2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol (PubChem CID 11757135) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
PubChem CID11757135
Molecular FormulaC32H37N3O3S
Molecular Weight543.73 g/mol
Exact Mass543.26
IUPAC Name2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(OCCN4CCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-12-31(33-23-24)38-20-18-35-15-3-4-16-35)32(39-30(28)22-26)25-6-9-27(10-7-25)37-19-17-34-13-1-2-14-34/h5-12,22-23,36H,1-4,13-21H2
InChIKeyDZKKCXFAEARBHV-UHFFFAOYSA-N
XLogP6.21
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol?
The IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol (CID 11757135) is 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol?
The canonical SMILES for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol is Oc1ccc2c(Cc3ccc(OCCN4CCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol?
The InChIKey is DZKKCXFAEARBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-12-31(33-23-24)38-20-18-35-15-3-4-16-35)32(39-30(28)22-26)25-6-9-27(10-7-25)37-19-17-34-13-1-2-14-34/h5-12,22-23,36H,1-4,13-21H2.
What are the key properties of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol?
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 543.73 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 11757135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).