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

C32H36N2O2S — CID 21182654

IUPAC2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(CN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C32H36N2O2S/c35-27-11-14-29-30(21-24-5-7-25(8-6-24)23-34-17-3-4-18-34)32(37-31(29)22-27)26-9-12-28(13-10-26)36-20-19-33-15-1-2-16-33/h5-14,22,35H,1-4,15-21,23H2
InChIKeyTYZCWXYVTGAWDO-UHFFFAOYSA-N
MW512.72 g/mol
LogP6.94
Rot. Bonds9

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

2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol (PubChem CID 21182654) has the molecular formula C32H36N2O2S and a molecular weight of 512.72 g/mol. Its IUPAC name is 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
PubChem CID21182654
Molecular FormulaC32H36N2O2S
Molecular Weight512.72 g/mol
Exact Mass512.25
IUPAC Name2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(CN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C32H36N2O2S/c35-27-11-14-29-30(21-24-5-7-25(8-6-24)23-34-17-3-4-18-34)32(37-31(29)22-27)26-9-12-28(13-10-26)36-20-19-33-15-1-2-16-33/h5-14,22,35H,1-4,15-21,23H2
InChIKeyTYZCWXYVTGAWDO-UHFFFAOYSA-N
XLogP6.94
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol (CID 21182654) is 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The canonical SMILES for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol is Oc1ccc2c(Cc3ccc(CN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The InChIKey is TYZCWXYVTGAWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2S/c35-27-11-14-29-30(21-24-5-7-25(8-6-24)23-34-17-3-4-18-34)32(37-31(29)22-27)26-9-12-28(13-10-26)36-20-19-33-15-1-2-16-33/h5-14,22,35H,1-4,15-21,23H2.
What are the key properties of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 512.72 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 21182654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).