3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid

C35H39NO6S — CID 18318543

IUPAC3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc2c(Cc3ccc(CC4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C33H37NO2S.C2H2O4/c35-28-13-16-30-31(22-26-9-7-25(8-10-26)21-24-5-1-2-6-24)33(37-32(30)23-28)27-11-14-29(15-12-27)36-20-19-34-17-3-4-18-34;3-1(4)2(5)6/h7-16,23-24,35H,1-6,17-22H2;(H,3,4)(H,5,6)
InChIKeyYWNBNFJUYQGHSH-UHFFFAOYSA-N
MW601.77 g/mol
LogP7.23
Rot. Bonds9

About 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid

3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid (PubChem CID 18318543) has the molecular formula C35H39NO6S and a molecular weight of 601.77 g/mol. Its IUPAC name is 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid.

Molecular Properties

Compound Name3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
PubChem CID18318543
Molecular FormulaC35H39NO6S
Molecular Weight601.77 g/mol
Exact Mass601.25
IUPAC Name3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc2c(Cc3ccc(CC4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C33H37NO2S.C2H2O4/c35-28-13-16-30-31(22-26-9-7-25(8-10-26)21-24-5-1-2-6-24)33(37-32(30)23-28)27-11-14-29(15-12-27)36-20-19-34-17-3-4-18-34;3-1(4)2(5)6/h7-16,23-24,35H,1-6,17-22H2;(H,3,4)(H,5,6)
InChIKeyYWNBNFJUYQGHSH-UHFFFAOYSA-N
XLogP7.23
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?
The IUPAC name of 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid (CID 18318543) is 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid.
What is the SMILES notation for 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?
The canonical SMILES for 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid is O=C(O)C(=O)O.Oc1ccc2c(Cc3ccc(CC4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?
The InChIKey is YWNBNFJUYQGHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO2S.C2H2O4/c35-28-13-16-30-31(22-26-9-7-25(8-10-26)21-24-5-1-2-6-24)33(37-32(30)23-28)27-11-14-29(15-12-27)36-20-19-34-17-3-4-18-34;3-1(4)2(5)6/h7-16,23-24,35H,1-6,17-22H2;(H,3,4)(H,5,6).
What are the key properties of 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?
3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid has a molecular weight of 601.77 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid is sourced from PubChem (CID 18318543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).